N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C23H29N4O3S2+ MolecularWeight: 473.63136

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)N(C)CC3=NC4=CC=CC=C4S3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)N(C)CC3=NC4=CC=CC=C4S3

InChI

InChI=1S/C23H28N4O3S2/c1-18-8-10-19(11-9-18)32(29,30)27-13-5-12-26(14-15-27)17-23(28)25(2)16-22-24-20-6-3-4-7-21(20)31-22/h3-4,6-11H,5,12-17H2,1-2H3/p+1