5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzaldehyde

Systemtic Name: 5-nitro-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzaldehyde Openeye Name: 2-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-benzaldehyde CAS Name: 5-nitro-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzaldehyde IUPAC Name: 2-(4-benzylpiperazin-4-ium-1-yl)-5-nitrobenzaldehyde Traditional Name: 2-(4-benzylpiperazin-4-ium-1-yl)-5-nitro-benzaldehyde Formula: C18H20N3O3+ MolecularWeight: 326.3697

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C=C(C=C3)[N+](=O)[O-])C=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C3=C(C=C(C=C3)[N+](=O)[O-])C=O

InChI

InChI=1S/C18H19N3O3/c22-14-16-12-17(21(23)24)6-7-18(16)20-10-8-19(9-11-20)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2/p+1