Mrv1652306242021232D          

 33 36  0  0  0  0            999 V2000
10001.4291 9998.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1427 9998.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.4291 9999.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.149910001.6370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.858310001.6370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.435110001.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.149910002.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.573910001.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.858310002.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.722410001.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.435110002.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.287510001.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.573910002.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0023 9997.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7167 9997.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7167 9998.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0023 9998.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2878 9998.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2878 9997.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4311 9999.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.145710000.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.145710001.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.431210001.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0033 9999.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.717810000.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.717810001.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003310001.6387    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
 9997.861110000.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5756 9999.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.290110000.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.290210001.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.575710001.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.861110001.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  1 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22  5  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 24  1  0  0  0  0
 25 20  2  0  0  0  0
 23 26  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 33  4  1  0  0  0  0
 27 31  2  0  0  0  0
 24 30  2  0  0  0  0
M  CHG  1  27   1
M  END
> <DATABASE_ID>
T3D4988

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C1=CC2=[O+]C3=CC(=CC=C3C(=C2C=C1)C1=C(C=CC=C1)C(O)=O)N(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1

> <INCHI_KEY>
CVAVMIODJQHEEH-UHFFFAOYSA-O

> <FORMULA>
C28H31N2O3

> <MOLECULAR_WEIGHT>
443.5573

> <EXACT_MASS>
443.233467868

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.4643601795593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
1.7813270892424944

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.497490744832413

> <JCHEM_PKA_STRONGEST_BASIC>
4.343600091040459

> <JCHEM_POLAR_SURFACE_AREA>
52.78

> <JCHEM_REFRACTIVITY>
157.9201

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rhodamine B(1+)

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4988

> <NAME>
9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+)

> <CAS>
14899-08-2

> <SYNONYMS>
81-88-9 (CHLORIDE); 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)-Xanthylium; 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium; 9-(2-Carboxyphenyl)-3,6-bis(diethylamino)xanthylium(1+), 9CI; Basazol Red 71P; Basic rose red; Basic Violet 10; C.I. 45170; C.I. Basic Violet 10; C.I. Food Red 15; C.I. Solvent Red 49; Calcozine red BX; Calcozine rhodamine BXP; Cerise Toner X 1127; D And C Red 19; Eriosin rhodamine b; Food Red 15; N-[9-(2-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]-N-ethylethanaminium(1+), 9CI; Pilot 578; Rhodamine; Rhodamine 610; Rhodamine B; Rhodamine b cation; Rhodamine b monocation; Rhodamine B(1+); Rhodamine lake red b; Tetraethylrhodamine

> <TYPES>
Food Toxin; Metabolite; Dye; Synthetic Compound; Food Additive

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