(E)-but-2-enedioic acid; N-methyl-N-phenethyl-3-spiro[3H-1-benzofuran-2,1'-cycloheptane]-3-yl-propan-1-amine

Systemtic Name: (E)-but-2-enedioic acid; N-methyl-N-phenethyl-3-spiro[3H-1-benzofuran-2,1'-cycloheptane]-3-yl-propan-1-amine Openeye Name: fumaric acid; N-methyl-N-phenethyl-3-spiro[3H-benzofuran-2,1'-cycloheptane]-3-yl-propan-1-amine CAS Name: (E)-2-butenedioic acid; N-methyl-N-phenethyl-3-(3-spiro[3H-benzofuran-2,1'-cycloheptane]yl)-1-propanamine IUPAC Name: (E)-but-2-enedioic acid; N-methyl-N-phenethyl-3-spiro[3H-1-benzofuran-2,1'-cycloheptane]-3-ylpropan-1-amine Traditional Name: fumaric acid; methyl-phenethyl-(3-spiro[coumaran-2,1'-cycloheptane]-3-ylpropyl)amine Formula: C30H39NO5 MolecularWeight: 493.63436

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCCC1C2=CC=CC=C2OC13CCCCCC3)CCC4=CC=CC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN(CCCC1C2=CC=CC=C2OC13CCCCCC3)CCC4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C26H35NO.C4H4O4/c1-27(21-17-22-12-5-4-6-13-22)20-11-15-24-23-14-7-8-16-25(23)28-26(24)18-9-2-3-10-19-26;5-3(6)1-2-4(7)8/h4-8,12-14,16,24H,2-3,9-11,15,17-21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+