[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-[4-(methylamino)-3-nitro-phenyl]methanone

Systemtic Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-[4-(methylamino)-3-nitro-phenyl]methanone Openeye Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-[4-(methylamino)-3-nitro-phenyl]methanone CAS Name: [4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-[4-(methylamino)-3-nitrophenyl]methanone IUPAC Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-[4-(methylamino)-3-nitrophenyl]methanone Traditional Name: [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-[4-(methylamino)-3-nitro-phenyl]methanone Formula: C20H22N5O3S+ MolecularWeight: 412.48538

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

CNC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O3S/c1-21-15-7-6-14(12-17(15)25(27)28)20(26)24-10-8-23(9-11-24)13-19-22-16-4-2-3-5-18(16)29-19/h2-7,12,21H,8-11,13H2,1H3/p+1