Mrv1572004221603512D          

 11 10  0  0  0  0            999 V2000
   -1.1432    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.1650    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3574    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
M  CHG  2  10   1  11  -1
M  END
> <DATABASE_ID>
CHEM017323

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].CCCC[N+]1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N.ClH/c1-2-3-7-10-8-5-4-6-9-10;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;/p-1

> <INCHI_KEY>
POKOASTYJWUQJG-UHFFFAOYSA-M

> <FORMULA>
C9H14ClN

> <MOLECULAR_WEIGHT>
171.67

> <EXACT_MASS>
171.0814772

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.72489094521871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-butylpyridin-1-ium chloride

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-1.8638959561384123

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
3.88

> <JCHEM_REFRACTIVITY>
43.9301

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butylpyridin-1-ium chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Butylpyridinium chloride

> <CAS>
1124-64-7

> <SYNONYMS>
1-butylpyridin-1-ium chloride

$$$$