(E)-but-2-enedioate; hexadecyl(trimethyl)azanium

Systemtic Name: (E)-but-2-enedioate; hexadecyl(trimethyl)azanium Openeye Name: (E)-but-2-enedioate; hexadecyl(trimethyl)ammonium CAS Name: (E)-2-butenedioate; hexadecyl(trimethyl)ammonium IUPAC Name: (E)-but-2-enedioate; hexadecyl(trimethyl)azanium Traditional Name: cetyl(trimethyl)ammonium fumarate Formula: C42H86N2O4 MolecularWeight: 683.14324

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCCCC[N+](C)(C)C.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C19H42N.C4H4O4/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;5-3(6)1-2-4(7)8/h2*5-19H2,1-4H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+