dimethyl-[2-methyl-3-(4-octylphenyl)-3-oxidanyl-propyl]-[(E)-3-phenylprop-2-enyl]azanium chloride

Systemtic Name: dimethyl-[2-methyl-3-(4-octylphenyl)-3-oxidanyl-propyl]-[(E)-3-phenylprop-2-enyl]azanium chloride Openeye Name: [(E)-cinnamyl]-[3-hydroxy-2-methyl-3-(4-octylphenyl)propyl]-dimethyl-ammonium chloride CAS Name: [3-hydroxy-2-methyl-3-(4-octylphenyl)propyl]-dimethyl-[(E)-3-phenylprop-2-enyl]ammonium chloride IUPAC Name: [3-hydroxy-2-methyl-3-(4-octylphenyl)propyl]-dimethyl-[(E)-3-phenylprop-2-enyl]azanium chloride Traditional Name: [(E)-cinnamyl]-[3-hydroxy-2-methyl-3-(4-octylphenyl)propyl]-dimethyl-ammonium chloride Formula: C29H44ClNO MolecularWeight: 458.11876

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=C(C=C1)C(C(C)C[N+](C)(C)CC=CC2=CC=CC=C2)O.[Cl-]

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)C(C(C)C[N+](C)(C)C/C=C/C2=CC=CC=C2)O.[Cl-]

InChI

InChI=1S/C29H44NO.ClH/c1-5-6-7-8-9-11-17-27-19-21-28(22-20-27)29(31)25(2)24-30(3,4)23-14-18-26-15-12-10-13-16-26;/h10,12-16,18-22,25,29,31H,5-9,11,17,23-24H2,1-4H3;1H/q+1;/p-1/b18-14+;