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

Systemtic Name: 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(3-nitrophenyl)carbonyl-amino]ethyl-dimethyl-azanium Openeye Name: 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(3-nitrobenzoyl)amino]ethyl-dimethyl-ammonium CAS Name: 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-[(3-nitrophenyl)-oxomethyl]amino]ethyl-dimethylammonium IUPAC Name: 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(3-nitrobenzoyl)amino]ethyl-dimethylazanium Traditional Name: 2-[(5,6-dimethyl-1,3-benzothiazol-2-yl)-(3-nitrobenzoyl)amino]ethyl-dimethyl-ammonium Formula: C20H23N4O3S+ MolecularWeight: 399.48662

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N4O3S/c1-13-10-17-18(11-14(13)2)28-20(21-17)23(9-8-22(3)4)19(25)15-6-5-7-16(12-15)24(26)27/h5-7,10-12H,8-9H2,1-4H3/p+1