Mrv0541 02241205452D          

 23 21  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.1687    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8523    0.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5517   -0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2661    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9806   -0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951    0.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951    1.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
T3D3633

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].C[N+](C)(CCO)CCCNC(=O)C(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C13H28N2O7.ClH/c1-15(2,6-7-16)5-3-4-14-13(22)12(21)11(20)10(19)9(18)8-17;/h9-12,16-21H,3-8H2,1-2H3;1H

> <INCHI_KEY>
FVEWVVDBRQZLSJ-UHFFFAOYSA-N

> <FORMULA>
C13H29ClN2O7

> <MOLECULAR_WEIGHT>
360.832

> <EXACT_MASS>
360.166328999

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.17782683823759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)dimethyl[3-(2,3,4,5,6-pentahydroxyhexanamido)propyl]azanium chloride

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-8.766845225805078

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.937182873654908

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.996247313241383

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742205204363943

> <JCHEM_POLAR_SURFACE_AREA>
150.48

> <JCHEM_REFRACTIVITY>
90.08030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-hydroxyethyl)dimethyl[3-(2,3,4,5,6-pentahydroxyhexanamido)propyl]azanium chloride

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3633

> <NAME>
Quaternium-22

> <CAS>
51812-80-7

> <SYNONYMS>
3-(D-Gluconoylamino)propyl(2-hydroxyethyl)dimethylammonium chloride; g-Gluconamidopropyl dimethyl 2-hydroxyethyl ammonium chloride; gamma-Gluconamidopropyl dimethyl 2-hydroxyethyl ammonium chloride; N-(2-Hydroxyethyl)-N,N-dimethyl-3-{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino}-1-propanaminium chloride

> <TYPES>
Organic Compound; Amine; Amide; Cosmetic Toxin; Household Toxin; Synthetic Compound

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