(3-chloranyl-6-nitro-1-benzothiophen-2-yl)carbonyl-[3-(dimethylamino)propyl]-phenyl-azanium chloride

Systemtic Name: (3-chloranyl-6-nitro-1-benzothiophen-2-yl)carbonyl-[3-(dimethylamino)propyl]-phenyl-azanium chloride Openeye Name: (3-chloro-6-nitro-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenyl-ammonium chloride CAS Name: [(3-chloro-6-nitro-1-benzothiophen-2-yl)-oxomethyl]-[3-(dimethylamino)propyl]-phenylammonium chloride IUPAC Name: (3-chloro-6-nitro-1-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenylazanium chloride Traditional Name: (3-chloro-6-nitro-benzothiophene-2-carbonyl)-[3-(dimethylamino)propyl]-phenyl-ammonium chloride Formula: C20H21Cl2N3O3S MolecularWeight: 454.37004

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCC[NH+](C1=CC=CC=C1)C(=O)C2=C(C3=C(S2)C=C(C=C3)[N+](=O)[O-])Cl.[Cl-]

Isomeric SMILES

CN(C)CCC[NH+](C1=CC=CC=C1)C(=O)C2=C(C3=C(S2)C=C(C=C3)[N+](=O)[O-])Cl.[Cl-]

InChI

InChI=1S/C20H20ClN3O3S.ClH/c1-22(2)11-6-12-23(14-7-4-3-5-8-14)20(25)19-18(21)16-10-9-15(24(26)27)13-17(16)28-19;/h3-5,7-10,13H,6,11-12H2,1-2H3;1H