benzene-1,3-dicarboxylate; hexadecyl(trimethyl)azanium

Systemtic Name: benzene-1,3-dicarboxylate; hexadecyl(trimethyl)azanium Openeye Name: benzene-1,3-dicarboxylate; hexadecyl(trimethyl)ammonium CAS Name: benzene-1,3-dicarboxylate; hexadecyl(trimethyl)ammonium IUPAC Name: benzene-1,3-dicarboxylate; hexadecyl(trimethyl)azanium Traditional Name: cetyl(trimethyl)ammonium; isophthalate Formula: C46H88N2O4 MolecularWeight: 733.20192

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/2C19H42N.C8H6O4/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*5-19H2,1-4H3;1-4H,(H,9,10)(H,11,12)/q2*+1;/p-2