Mrv1572004221604252D          

 18 19  0  0  0  0            999 V2000
    2.0594   -1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0594   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -2.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    1.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130    0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.1456    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4165    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
M  CHG  2  17   1  18  -1
M  END
> <DATABASE_ID>
CHEM010396

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].C(C1=CC=CC=C1)[N+]1=CC=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N.ClH/c1-2-7-14(8-3-1)13-17-12-6-10-15-9-4-5-11-16(15)17;/h1-12H,13H2;1H/q+1;/p-1

> <INCHI_KEY>
GFEJZIULYONCQB-UHFFFAOYSA-M

> <FORMULA>
C16H14ClN

> <MOLECULAR_WEIGHT>
255.75

> <EXACT_MASS>
255.0814772

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.83947894489194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzylquinolin-1-ium chloride

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-0.4444439731384119

> <ALOGPS_LOGS>
-6.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
3.88

> <JCHEM_REFRACTIVITY>
70.99680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-benzylquinolin-1-ium chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Quinolinium, 1-(phenylmethyl)-, chloride

> <CAS>
15619-48-4

> <SYNONYMS>
1-benzylquinolin-1-ium chloride; 1-Benzylquinolinium chloride

$$$$