Mrv1572004161622412D          

 17 18  0  0  0  0            999 V2000
    1.2845    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302   -0.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    0.6118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -0.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8302    0.9843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -0.1368    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0207    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.0684    1.0337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -0.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 14  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 14  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 12  6  1  0  0  0  0
 11  5  1  0  0  0  0
 14  9  1  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
M  CHG  2  14   1  15  -1
M  END
> <DATABASE_ID>
CHEM002601

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].[H]\C(Cl)=C(\[H])C[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/b2-1+;

> <INCHI_KEY>
UKHVLWKBNNSRRR-TYYBGVCCSA-M

> <FORMULA>
C9H16Cl2N4

> <MOLECULAR_WEIGHT>
251.16

> <EXACT_MASS>
250.0752019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.0469087321026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2E)-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>
3.6985706461557832

> <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-[(2E)-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 chl; 1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride; 1-(3-Chloroallyl)-3,5,7-triazo-1-azoniaadamantane chloride; 3,5,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-(3-chloro-2-propen-1-yl)-, chloride (1:1); 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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