2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-[3-(phenylsulfonyl)propanoyl]amino]ethyl-dimethyl-azanium

Systemtic Name: 2-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-[3-(phenylsulfonyl)propanoyl]amino]ethyl-dimethyl-azanium Openeye Name: 2-[3-(benzenesulfonyl)propanoyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethyl-ammonium CAS Name: 2-[[3-(benzenesulfonyl)-1-oxopropyl]-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylammonium IUPAC Name: 2-[3-(benzenesulfonyl)propanoyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium Traditional Name: 2-[3-besylpropanoyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethyl-ammonium Formula: C22H28N3O3S2+ MolecularWeight: 446.60602

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)SC(=N2)N(CC[NH+](C)C)C(=O)CCS(=O)(=O)C3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C2=C(C=C1)SC(=N2)N(CC[NH+](C)C)C(=O)CCS(=O)(=O)C3=CC=CC=C3)C

InChI

InChI=1S/C22H27N3O3S2/c1-16-10-11-19-21(17(16)2)23-22(29-19)25(14-13-24(3)4)20(26)12-15-30(27,28)18-8-6-5-7-9-18/h5-11H,12-15H2,1-4H3/p+1