3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(3-nitrophenyl)carbonyl-amino]propyl-dimethyl-azanium

Systemtic Name: 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(3-nitrophenyl)carbonyl-amino]propyl-dimethyl-azanium Openeye Name: 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(3-nitrobenzoyl)amino]propyl-dimethyl-ammonium CAS Name: 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-[(3-nitrophenyl)-oxomethyl]amino]propyl-dimethylammonium IUPAC Name: 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(3-nitrobenzoyl)amino]propyl-dimethylazanium Traditional Name: 3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(3-nitrobenzoyl)amino]propyl-dimethyl-ammonium Formula: C21H25N4O3S+ MolecularWeight: 413.5132

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)SC(=N2)N(CCC[NH+](C)C)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC2=C(C=C1C)SC(=N2)N(CCC[NH+](C)C)C(=O)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O3S/c1-14-11-18-19(12-15(14)2)29-21(22-18)24(10-6-9-23(3)4)20(26)16-7-5-8-17(13-16)25(27)28/h5,7-8,11-13H,6,9-10H2,1-4H3/p+1