Mrv1572004221603592D          

 17 18  0  0  0  0            999 V2000
    1.0561   -0.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -0.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071   -0.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    0.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    1.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -0.2516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.0354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.3812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    1.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424    0.3812    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7923    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.4746   -1.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -1.6330    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>
CHEM012549

> <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-ODZAUARKSA-M

> <FORMULA>
C9H16Cl2N4

> <MOLECULAR_WEIGHT>
251.16

> <EXACT_MASS>
250.0752019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.87854169772134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride

> <CAS>
51229-78-8

> <SYNONYMS>
1-[(2Z)-3-chloroprop-2-en-1-yl]-1,3,5,7-tetraazatricyclo[3.3.1.1³,⁷]decan-1-ium chloride; Chloroallyl methenamine chloride; cis-1-(3-chloroallyl)-3,5,7-triaza-1-azoniaadamantane

$$$$