dimethyl-(2-oxidanyldodecyl)-(phenylmethyl)azanium; 7-methyloctanoate

Systemtic Name: dimethyl-(2-oxidanyldodecyl)-(phenylmethyl)azanium; 7-methyloctanoate Openeye Name: benzyl-(2-hydroxydodecyl)-dimethyl-ammonium; 7-methyloctanoate CAS Name: 2-hydroxydodecyl-dimethyl-(phenylmethyl)ammonium; 7-methyloctanoate IUPAC Name: benzyl-(2-hydroxydodecyl)-dimethylazanium; 7-methyloctanoate Traditional Name: benzyl-(2-hydroxydodecyl)-dimethyl-ammonium; 7-methylcaprylate Formula: C30H55NO3 MolecularWeight: 477.7626

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC(C[N+](C)(C)CC1=CC=CC=C1)O.CC(C)CCCCCC(=O)[O-]

Isomeric SMILES

CCCCCCCCCCC(C[N+](C)(C)CC1=CC=CC=C1)O.CC(C)CCCCCC(=O)[O-]

InChI

InChI=1S/C21H38NO.C9H18O2/c1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;1-8(2)6-4-3-5-7-9(10)11/h11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;8H,3-7H2,1-2H3,(H,10,11)/q+1;/p-1