(E)-but-2-enedioate; 7-methoxy-2-(1-methylpiperidin-1-ium-4-yl)-1-benzofuran-4-carbonitrile

Systemtic Name: (E)-but-2-enedioate; 7-methoxy-2-(1-methylpiperidin-1-ium-4-yl)-1-benzofuran-4-carbonitrile Openeye Name: (E)-but-2-enedioate; 7-methoxy-2-(1-methylpiperidin-1-ium-4-yl)benzofuran-4-carbonitrile CAS Name: (E)-2-butenedioate; 7-methoxy-2-(1-methyl-4-piperidin-1-iumyl)-4-benzofurancarbonitrile IUPAC Name: (E)-but-2-enedioate; 7-methoxy-2-(1-methylpiperidin-1-ium-4-yl)-1-benzofuran-4-carbonitrile Traditional Name: 7-methoxy-2-(1-methylpiperidin-1-ium-4-yl)benzofuran-4-carbonitrile fumarate Formula: C36H40N4O8 MolecularWeight: 656.7248

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCC(CC1)C2=CC3=C(C=CC(=C3O2)OC)C#N.C[NH+]1CCC(CC1)C2=CC3=C(C=CC(=C3O2)OC)C#N.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C[NH+]1CCC(CC1)C2=CC3=C(C=CC(=C3O2)OC)C#N.C[NH+]1CCC(CC1)C2=CC3=C(C=CC(=C3O2)OC)C#N.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/2C16H18N2O2.C4H4O4/c2*1-18-7-5-11(6-8-18)15-9-13-12(10-17)3-4-14(19-2)16(13)20-15;5-3(6)1-2-4(7)8/h2*3-4,9,11H,5-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+