N-(1,3-benzothiazol-2-yl)-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide

Systemtic Name: N-(1,3-benzothiazol-2-yl)-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide Openeye Name: N-(1,3-benzothiazol-2-yl)-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide CAS Name: N-(1,3-benzothiazol-2-yl)-N-methyl-4-(4-methyl-1-piperazin-4-iumyl)-3-nitrobenzamide IUPAC Name: N-(1,3-benzothiazol-2-yl)-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide Traditional Name: N-(1,3-benzothiazol-2-yl)-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)-3-nitro-benzamide Formula: C20H22N5O3S+ MolecularWeight: 412.48538

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)N(C)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)N(C)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O3S/c1-22-9-11-24(12-10-22)16-8-7-14(13-17(16)25(27)28)19(26)23(2)20-21-15-5-3-4-6-18(15)29-20/h3-8,13H,9-12H2,1-2H3/p+1