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

Systemtic Name: 3-[(4,5-dimethyl-1,3-benzothiazol-2-yl)-[3-(phenylsulfonyl)propanoyl]amino]propyl-dimethyl-azanium Openeye Name: 3-[3-(benzenesulfonyl)propanoyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethyl-ammonium CAS Name: 3-[[3-(benzenesulfonyl)-1-oxopropyl]-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylammonium IUPAC Name: 3-[3-(benzenesulfonyl)propanoyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethylazanium Traditional Name: 3-[3-besylpropanoyl-(4,5-dimethyl-1,3-benzothiazol-2-yl)amino]propyl-dimethyl-ammonium Formula: C23H30N3O3S2+ MolecularWeight: 460.6326

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H29N3O3S2/c1-17-11-12-20-22(18(17)2)24-23(30-20)26(15-8-14-25(3)4)21(27)13-16-31(28,29)19-9-6-5-7-10-19/h5-7,9-12H,8,13-16H2,1-4H3/p+1