Mrv1572004221603462D          

 12 10  0  0  0  0            999 V2000
    2.3625    1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -1.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6355   -1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375    1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250    0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3500   -0.7794    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5375   -0.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    0.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  CHG  2   9   1  12  -1
M  END
> <DATABASE_ID>
CHEM012399

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].C[N+](C)(C)CCOC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16NO2.ClH/c1-5-8(10)11-7-6-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p-1

> <INCHI_KEY>
FZGFBJMPSHGTRQ-UHFFFAOYSA-M

> <FORMULA>
C8H16ClNO2

> <MOLECULAR_WEIGHT>
193.67

> <EXACT_MASS>
193.0869565

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
17.967001686700513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl[2-(prop-2-enoyloxy)ethyl]azanium chloride

> <ALOGPS_LOGP>
-2.94

> <JCHEM_LOGP>
-3.2315174121384125

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-6.792974547293735

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.9932

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl[2-(prop-2-enoyloxy)ethyl]azanium chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethanaminium, N,N,N-trimethyl-2-[(1-oxo-2-propenyl)oxy]-, chloride

> <CAS>
44992-01-0

> <SYNONYMS>
2-(Dimethylamino)ethyl acrylate methochloride; [2-(acryloyloxy)ethyl]trimethylammonium

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