Mrv1572004221604232D          

  9  7  0  0  0  0            999 V2000
    1.4161   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0589    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2339    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7733    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  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>
CHEM008964

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].CC[N+](C)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H18N.ClH/c1-5-8(4,6-2)7-3;/h5-7H2,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
NIUZJTWSUGSWJI-UHFFFAOYSA-M

> <FORMULA>
C7H18ClN

> <MOLECULAR_WEIGHT>
151.68

> <EXACT_MASS>
151.1127773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
15.40876533727052

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
triethyl(methyl)azanium chloride

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-2.901743286805079

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
50.1475

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethyl(methyl)azanium chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethanaminium, N,N-diethyl-N-methyl-, chloride

> <CAS>
10052-47-8

> <SYNONYMS>
N,N-Diethyl-N-methylethanaminium chloride; triethyl(methyl)azanium chloride

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