phenyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate

Systemtic Name: phenyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate Openeye Name: phenyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate CAS Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazine-1,4-diiumyl]ethanesulfonic acid phenyl ester IUPAC Name: phenyl 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonate Traditional Name: 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanesulfonic acid phenyl ester Formula: C20H25N3O3S2+2 MolecularWeight: 419.5608

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CCS(=O)(=O)OC2=CC=CC=C2)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

C1C[NH+](CC[NH+]1CCS(=O)(=O)OC2=CC=CC=C2)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C20H23N3O3S2/c24-28(25,26-17-6-2-1-3-7-17)15-14-22-10-12-23(13-11-22)16-20-21-18-8-4-5-9-19(18)27-20/h1-9H,10-16H2/p+2