(E)-but-2-enedioate; 4-(3,4-dimethoxyphenyl)-3-methyl-1,4-dihydroquinazolin-3-ium-2-amine

Systemtic Name: (E)-but-2-enedioate; 4-(3,4-dimethoxyphenyl)-3-methyl-1,4-dihydroquinazolin-3-ium-2-amine Openeye Name: (E)-but-2-enedioate; 4-(3,4-dimethoxyphenyl)-3-methyl-1,4-dihydroquinazolin-3-ium-2-amine CAS Name: (E)-2-butenedioate; 4-(3,4-dimethoxyphenyl)-3-methyl-1,4-dihydroquinazolin-3-ium-2-amine IUPAC Name: (E)-but-2-enedioate; 4-(3,4-dimethoxyphenyl)-3-methyl-1,4-dihydroquinazolin-3-ium-2-amine Traditional Name: [4-(3,4-dimethoxyphenyl)-3-methyl-1,4-dihydroquinazolin-3-ium-2-yl]amine fumarate Formula: C38H42N6O8 MolecularWeight: 710.77548

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(NC2=CC=CC=C2C1C3=CC(=C(C=C3)OC)OC)N.C[N+]1=C(NC2=CC=CC=C2C1C3=CC(=C(C=C3)OC)OC)N.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C[N+]1=C(NC2=CC=CC=C2C1C3=CC(=C(C=C3)OC)OC)N.C[N+]1=C(NC2=CC=CC=C2C1C3=CC(=C(C=C3)OC)OC)N.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C17H19N3O2.C4H4O4/c2*1-20-16(11-8-9-14(21-2)15(10-11)22-3)12-6-4-5-7-13(12)19-17(20)18;5-3(6)1-2-4(7)8/h2*4-10,16H,1-3H3,(H2,18,19);1-2H,(H,5,6)(H,7,8)/b;;2-1+