ETHANAMINIUM, N, N, N-TRIMETHYL-2-[(2-METH YL-1-OXO-2-PROPENYL)OX Y]-, CHLORIDE, POLYMER WITH 2-PROPENAMIDE AND N, N,N-TRIMETHYL-2-[(1-OXO-2-PROPENYL)OXY]ETHANA MINIUM CHLORIDE

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Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID00905925

Structure

InChI Key PKHXASFHDCFHRE-UHFFFAOYSA-L
Smiles Cl.[Cl-].[O-]C(=N)C=C.C[N+](C)(C)CCOC(=O)C=C.CC(=C)C(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C9H18NO2.C8H16NO2.C3H5NO.2ClH/c1-8(2)9(11)12-7-6-10(3,4)5;1-5-8(10)11-7-6-9(2,3)4;1-2-3(4)5;;/h1,6-7H2,2-5H3;5H,1,6-7H2,2-4H3;2H,1H2,(H2,4,5);2*1H/q2*+1;;;/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H39Cl2N3O5
Molecular Weight 471.23
AlogP -1.83
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 99.51
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 101060-97-3
NORMAN SUSDAT
PubChem 138396605
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