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

Systemtic Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-nitro-benzaldehyde Openeye Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-nitro-benzaldehyde CAS Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-3-nitrobenzaldehyde IUPAC Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-nitrobenzaldehyde Traditional Name: 4-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-nitro-benzaldehyde Formula: C19H19N4O3S+ MolecularWeight: 383.44416

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C4=C(C=C(C=C4)C=O)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C4=C(C=C(C=C4)C=O)[N+](=O)[O-]

InChI

InChI=1S/C19H18N4O3S/c24-13-14-5-6-16(17(11-14)23(25)26)22-9-7-21(8-10-22)12-19-20-15-3-1-2-4-18(15)27-19/h1-6,11,13H,7-10,12H2/p+1