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

Systemtic Name: (E)-but-2-enedioate; 4-(3,4-dimethoxyphenyl)-1,4-dihydroquinazolin-3-ium-2-amine Openeye Name: (E)-but-2-enedioate; 4-(3,4-dimethoxyphenyl)-1,4-dihydroquinazolin-3-ium-2-amine CAS Name: (E)-2-butenedioate; 4-(3,4-dimethoxyphenyl)-1,4-dihydroquinazolin-3-ium-2-amine IUPAC Name: (E)-but-2-enedioate; 4-(3,4-dimethoxyphenyl)-1,4-dihydroquinazolin-3-ium-2-amine Traditional Name: [4-(3,4-dimethoxyphenyl)-1,4-dihydroquinazolin-3-ium-2-yl]amine fumarate Formula: C36H38N6O8 MolecularWeight: 682.72232

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2C3=CC=CC=C3NC(=[NH+]2)N)OC.COC1=C(C=C(C=C1)C2C3=CC=CC=C3NC(=[NH+]2)N)OC.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C2C3=CC=CC=C3NC(=[NH+]2)N)OC.COC1=C(C=C(C=C1)C2C3=CC=CC=C3NC(=[NH+]2)N)OC.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C16H17N3O2.C4H4O4/c2*1-20-13-8-7-10(9-14(13)21-2)15-11-5-3-4-6-12(11)18-16(17)19-15;5-3(6)1-2-4(7)8/h2*3-9,15H,1-2H3,(H3,17,18,19);1-2H,(H,5,6)(H,7,8)/b;;2-1+