2-oxidanylpropane-1,2,3-tricarboxylic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

Systemtic Name: 2-oxidanylpropane-1,2,3-tricarboxylic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine Openeye Name: citric acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine CAS Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 6-(1-piperazinyl)benzo[b][1,4]benzothiazepine IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 6-piperazin-1-ylbenzo[b][1,4]benzothiazepine Traditional Name: citric acid; 6-piperazinobenzo[b][1,4]benzothiazepine Formula: C23H25N3O7S MolecularWeight: 487.5255

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H17N3S.C6H8O7/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-8,18H,9-12H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)