2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-[3-(phenylsulfonyl)propanoyl]amino]ethyl-dimethyl-azanium

Systemtic Name: 2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)-[3-(phenylsulfonyl)propanoyl]amino]ethyl-dimethyl-azanium Openeye Name: 2-[3-(benzenesulfonyl)propanoyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethyl-ammonium CAS Name: 2-[[3-(benzenesulfonyl)-1-oxopropyl]-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylammonium IUPAC Name: 2-[3-(benzenesulfonyl)propanoyl-(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]ethyl-dimethylazanium Traditional Name: 2-[3-besylpropanoyl-(4,6-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=CC(=C2C(=C1)SC(=N2)N(CC[NH+](C)C)C(=O)CCS(=O)(=O)C3=CC=CC=C3)C

Isomeric SMILES

CC1=CC(=C2C(=C1)SC(=N2)N(CC[NH+](C)C)C(=O)CCS(=O)(=O)C3=CC=CC=C3)C

InChI

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