Mrv0541 02241205452D          

 15 16  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
    2.1214   -1.2817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.0440    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5294   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    0.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    0.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4499    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    1.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
  6 14  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <DATABASE_ID>
T3D3628

> <DATABASE_NAME>
t3db

> <SMILES>
[Cl-].ClC=CC[N+]12CN3CN(CN(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1

> <INCHI_KEY>
UKHVLWKBNNSRRR-UHFFFAOYSA-M

> <FORMULA>
C9H16Cl2N4

> <MOLECULAR_WEIGHT>
251.156

> <EXACT_MASS>
250.075201946

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.04529344994471

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-chloroprop-2-en-1-yl)-1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decan-1-ium chloride

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-2.7217554094717453

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
3.6985706461557823

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
66.8733

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chloroprop-2-en-1-yl)-1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decan-1-ium chloride

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3628

> <NAME>
Quaternium-15

> <CAS>
4080-31-3

> <SYNONYMS>
1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride; 1-(3-Chloroallyl)-3,5,7-triazo-1-azoniaadamantane chloride; Chloroallyl methenamine chloride; Cinartc 200; Dowco 184; Dowicide q; Dowicil 100; Dowicil 200; Dowicil 75; Hexamethylenetetramine chloroallyl chloride; Methenamine 3-chloroallylochloride; N-(3-Chloroallyl)hexaminium chloride; Quaternium 15

> <TYPES>
Organic Compound; Organochloride; Amine; Cosmetic Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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