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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)CCNCCS(=O)(=O)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CCCN(CC1)CCNCCS(=O)(=O)C2=CC=CC=C2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H26N2O2S.C4H4O4/c19-21(20,16-8-4-3-5-9-16)15-11-17-10-14-18-12-6-1-2-7-13-18;5-3(6)1-2-4(7)8/h3-5,8-9,17H,1-2,6-7,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+