3-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]propyl (2R)-2-(azepan-1-ium-1-yl)-2-phenyl-ethanoate

Systemtic Name: 3-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]amino]propyl (2R)-2-(azepan-1-ium-1-yl)-2-phenyl-ethanoate Openeye Name: 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl (2R)-2-(azepan-1-ium-1-yl)-2-phenyl-acetate CAS Name: (2R)-2-(1-azepan-1-iumyl)-2-phenylacetic acid 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl ester IUPAC Name: 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]propyl (2R)-2-(azepan-1-ium-1-yl)-2-phenylacetate Traditional Name: (2R)-2-(azepan-1-ium-1-yl)-2-phenyl-acetic acid 3-[(1,1-diketo-1,2-benzothiazol-3-yl)amino]propyl ester Formula: C24H30N3O4S+ MolecularWeight: 456.5777

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)C(C2=CC=CC=C2)C(=O)OCCCNC3=NS(=O)(=O)C4=CC=CC=C43

Isomeric SMILES

C1CCC[NH+](CC1)[C@H](C2=CC=CC=C2)C(=O)OCCCNC3=NS(=O)(=O)C4=CC=CC=C43

InChI

InChI=1S/C24H29N3O4S/c28-24(22(19-11-4-3-5-12-19)27-16-8-1-2-9-17-27)31-18-10-15-25-23-20-13-6-7-14-21(20)32(29,30)26-23/h3-7,11-14,22H,1-2,8-10,15-18H2,(H,25,26)/p+1/t22-/m1/s1