octadecanoic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

Systemtic Name: octadecanoic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine Openeye Name: 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine; stearic acid CAS Name: octadecanoic acid; 6-(1-piperazinyl)benzo[b][1,4]benzothiazepine IUPAC Name: octadecanoic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine Traditional Name: 6-piperazinobenzo[b][1,4]benzothiazepine; stearic acid Formula: C35H53N3O2S MolecularWeight: 579.87922

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)O.C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)O.C1CN(CCN1)C2=NC3=CC=CC=C3SC4=CC=CC=C42

InChI

InChI=1S/C18H36O2.C17H17N3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h2-17H2,1H3,(H,19,20);1-8,18H,9-12H2