benzene-1,2,4-tricarboxylate; hexadecyl(trimethyl)azanium

Systemtic Name: benzene-1,2,4-tricarboxylate; hexadecyl(trimethyl)azanium Openeye Name: benzene-1,2,4-tricarboxylate; hexadecyl(trimethyl)ammonium CAS Name: benzene-1,2,4-tricarboxylate; hexadecyl(trimethyl)ammonium IUPAC Name: benzene-1,2,4-tricarboxylate; hexadecyl(trimethyl)azanium Traditional Name: benzene-1,2,4-tricarboxylate; cetyl(trimethyl)ammonium Formula: C66H129N3O6 MolecularWeight: 1060.74696

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC(=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/3C19H42N.C9H6O6/c3*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h3*5-19H2,1-4H3;1-3H,(H,10,11)(H,12,13)(H,14,15)/q3*+1;/p-3