[2-(8-azanyloctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate hydrochloride

Systemtic Name: [2-(8-azanyloctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate hydrochloride Openeye Name: [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate hydrochloride CAS Name: 4-[3-(1-imidazolyl)propylamino]benzenesulfonic acid [2-[(8-amino-1-oxooctyl)amino]-1,3-benzothiazol-6-yl] ester hydrochloride IUPAC Name: [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] 4-(3-imidazol-1-ylpropylamino)benzenesulfonate hydrochloride Traditional Name: 4-(3-imidazol-1-ylpropylamino)benzenesulfonic acid [2-(8-aminooctanoylamino)-1,3-benzothiazol-6-yl] ester hydrochloride Formula: C27H35ClN6O4S2 MolecularWeight: 607.1876

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NCCCN2C=CN=C2)S(=O)(=O)OC3=CC4=C(C=C3)N=C(S4)NC(=O)CCCCCCCN.Cl

Isomeric SMILES

C1=CC(=CC=C1NCCCN2C=CN=C2)S(=O)(=O)OC3=CC4=C(C=C3)N=C(S4)NC(=O)CCCCCCCN.Cl

InChI

InChI=1S/C27H34N6O4S2.ClH/c28-14-5-3-1-2-4-7-26(34)32-27-31-24-13-10-22(19-25(24)38-27)37-39(35,36)23-11-8-21(9-12-23)30-15-6-17-33-18-16-29-20-33;/h8-13,16,18-20,30H,1-7,14-15,17,28H2,(H,31,32,34);1H