(E)-but-2-enedioate; methyl-[4-(3-methylphenyl)-3-phenyl-butyl]azanium

Systemtic Name: (E)-but-2-enedioate; methyl-[4-(3-methylphenyl)-3-phenyl-butyl]azanium Openeye Name: (E)-but-2-enedioate; methyl-[4-(m-tolyl)-3-phenyl-butyl]ammonium CAS Name: (E)-2-butenedioate; methyl-[4-(3-methylphenyl)-3-phenylbutyl]ammonium IUPAC Name: (E)-but-2-enedioate; methyl-[4-(3-methylphenyl)-3-phenylbutyl]azanium Traditional Name: methyl-[4-(m-tolyl)-3-phenyl-butyl]ammonium fumarate Formula: C40H50N2O4 MolecularWeight: 622.836

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CC(CC[NH2+]C)C2=CC=CC=C2.CC1=CC(=CC=C1)CC(CC[NH2+]C)C2=CC=CC=C2.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)CC(CC[NH2+]C)C2=CC=CC=C2.CC1=CC(=CC=C1)CC(CC[NH2+]C)C2=CC=CC=C2.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C18H23N.C4H4O4/c2*1-15-7-6-8-16(13-15)14-18(11-12-19-2)17-9-4-3-5-10-17;5-3(6)1-2-4(7)8/h2*3-10,13,18-19H,11-12,14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+