(E)-but-2-enedioic acid; 2-[2-[2-(phenylsulfonyl)ethyl]azepan-1-yl]ethanamine

Systemtic Name: (E)-but-2-enedioic acid; 2-[2-[2-(phenylsulfonyl)ethyl]azepan-1-yl]ethanamine Openeye Name: 2-[2-[2-(benzenesulfonyl)ethyl]azepan-1-yl]ethanamine; fumaric acid CAS Name: 2-[2-[2-(benzenesulfonyl)ethyl]-1-azepanyl]ethanamine; (E)-2-butenedioic acid IUPAC Name: 2-[2-[2-(benzenesulfonyl)ethyl]azepan-1-yl]ethanamine; (E)-but-2-enedioic acid Traditional Name: 2-[2-(2-besylethyl)azepan-1-yl]ethylamine; fumaric acid Formula: C20H30N2O6S MolecularWeight: 426.527

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(N(CC1)CCN)CCS(=O)(=O)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CCC(N(CC1)CCN)CCS(=O)(=O)C2=CC=CC=C2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H26N2O2S.C4H4O4/c17-11-13-18-12-6-2-3-7-15(18)10-14-21(19,20)16-8-4-1-5-9-16;5-3(6)1-2-4(7)8/h1,4-5,8-9,15H,2-3,6-7,10-14,17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+