(E)-but-2-enedioic acid; N-(1-cyclohexylpyrrolidin-3-yl)-N-methyl-4-nitro-benzamide

Systemtic Name: (E)-but-2-enedioic acid; N-(1-cyclohexylpyrrolidin-3-yl)-N-methyl-4-nitro-benzamide Openeye Name: N-(1-cyclohexylpyrrolidin-3-yl)-N-methyl-4-nitro-benzamide; fumaric acid CAS Name: (E)-2-butenedioic acid; N-(1-cyclohexyl-3-pyrrolidinyl)-N-methyl-4-nitrobenzamide IUPAC Name: (E)-but-2-enedioic acid; N-(1-cyclohexylpyrrolidin-3-yl)-N-methyl-4-nitrobenzamide Traditional Name: N-(1-cyclohexylpyrrolidin-3-yl)-N-methyl-4-nitro-benzamide; fumaric acid Formula: C22H29N3O7 MolecularWeight: 447.48156

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1CCN(C1)C2CCCCC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN(C1CCN(C1)C2CCCCC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H25N3O3.C4H4O4/c1-19(18(22)14-7-9-16(10-8-14)21(23)24)17-11-12-20(13-17)15-5-3-2-4-6-15;5-3(6)1-2-4(7)8/h7-10,15,17H,2-6,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+