(E)-but-2-enedioate; dimethyl-(2-oxidanyldodecyl)-(phenylmethyl)azanium

Systemtic Name: (E)-but-2-enedioate; dimethyl-(2-oxidanyldodecyl)-(phenylmethyl)azanium Openeye Name: benzyl-(2-hydroxydodecyl)-dimethyl-ammonium; (E)-but-2-enedioate CAS Name: (E)-2-butenedioate; 2-hydroxydodecyl-dimethyl-(phenylmethyl)ammonium IUPAC Name: benzyl-(2-hydroxydodecyl)-dimethylazanium; (E)-but-2-enedioate Traditional Name: benzyl-(2-hydroxydodecyl)-dimethyl-ammonium fumarate Formula: C46H78N2O6 MolecularWeight: 755.12132

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCCCCC(C[N+](C)(C)CC1=CC=CC=C1)O.CCCCCCCCCCC(C[N+](C)(C)CC1=CC=CC=C1)O.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C21H38NO.C4H4O4/c2*1-4-5-6-7-8-9-10-14-17-21(23)19-22(2,3)18-20-15-12-11-13-16-20;5-3(6)1-2-4(7)8/h2*11-13,15-16,21,23H,4-10,14,17-19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/q2*+1;/p-2/b;;2-1+