Mrv1572004221606422D          

  9  8  0  0  0  0            999 V2000
    0.2600    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371    0.1106    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9874    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_ID>
CHEM014617

> <DATABASE_NAME>
chemdb

> <SMILES>
[Br-].CC[N+]1(C)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N.BrH/c1-3-8(2)6-4-5-7-8;/h3-7H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
KHJQQUGSPDBDRM-UHFFFAOYSA-M

> <FORMULA>
C7H16BrN

> <MOLECULAR_WEIGHT>
194.116

> <EXACT_MASS>
193.046613

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
14.583973310873171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl-1-methylpyrrolidin-1-ium bromide

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-3.209561729471746

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.1913

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl-1-methylpyrrolidin-1-ium bromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Pyrrolidinium, 1-ethyl-1-methyl-, bromide

> <CAS>
69227-51-6

> <SYNONYMS>
1-Ethyl-1-methylpyrrolidinium bromide

$$$$