N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanimidate

Systemtic Name: N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]ethanimidate Openeye Name: 2-(4-benzylpiperazin-1-ium-1-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimidate CAS Name: N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]ethanimidate IUPAC Name: 2-(4-benzylpiperazin-1-ium-1-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)ethanimidate Traditional Name: 2-(4-benzylpiperazin-1-ium-1-yl)-N-(6-nitro-1,3-benzothiazol-2-yl)acetimidate Formula: C20H21N5O3S MolecularWeight: 411.47744

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])[O-])CC4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC(=NC2=NC3=C(S2)C=C(C=C3)[N+](=O)[O-])[O-])CC4=CC=CC=C4

InChI

InChI=1S/C20H21N5O3S/c26-19(22-20-21-17-7-6-16(25(27)28)12-18(17)29-20)14-24-10-8-23(9-11-24)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,22,26)