hexadecyl-dimethyl-(phenylmethyl)azanium; 2-oxidanylbutanedioate

Systemtic Name: hexadecyl-dimethyl-(phenylmethyl)azanium; 2-oxidanylbutanedioate Openeye Name: benzyl-hexadecyl-dimethyl-ammonium; 2-hydroxybutanedioate CAS Name: hexadecyl-dimethyl-(phenylmethyl)ammonium; 2-hydroxybutanedioate IUPAC Name: benzyl-hexadecyl-dimethylazanium; 2-hydroxybutanedioate Traditional Name: benzyl-cetyl-dimethyl-ammonium; 2-hydroxysuccinate Formula: C54H96N2O5 MolecularWeight: 853.35044

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C25H46N.C4H6O5/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;5-2(4(8)9)1-3(6)7/h2*17-19,21-22H,4-16,20,23-24H2,1-3H3;2,5H,1H2,(H,6,7)(H,8,9)/q2*+1;/p-2