hexadecyl-dimethyl-(phenylmethyl)azanium; hexanedioate

Systemtic Name: hexadecyl-dimethyl-(phenylmethyl)azanium; hexanedioate Openeye Name: benzyl-hexadecyl-dimethyl-ammonium; hexanedioate CAS Name: hexadecyl-dimethyl-(phenylmethyl)ammonium; hexanedioate IUPAC Name: benzyl-hexadecyl-dimethylazanium; hexanedioate Traditional Name: adipate; benzyl-cetyl-dimethyl-ammonium Formula: C56H100N2O4 MolecularWeight: 865.4042

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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(CCC(=O)[O-])CC(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/2C25H46N.C6H10O4/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;7-5(8)3-1-2-4-6(9)10/h2*17-19,21-22H,4-16,20,23-24H2,1-3H3;1-4H2,(H,7,8)(H,9,10)/q2*+1;/p-2