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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C[N+](C)(C)CC=CC1=CC=CC=C1)C(C2=CC=C(C=C2)CCCC)O.[Cl-]

Isomeric SMILES

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

InChI

InChI=1S/C29H44NO.ClH/c1-5-7-10-18-28(29(31)27-21-19-26(20-22-27)14-8-6-2)24-30(3,4)23-13-17-25-15-11-9-12-16-25;/h9,11-13,15-17,19-22,28-29,31H,5-8,10,14,18,23-24H2,1-4H3;1H/q+1;/p-1/b17-13+;