2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-benzaldehyde

Systemtic Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-benzaldehyde Openeye Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-nitro-benzaldehyde CAS Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-5-nitrobenzaldehyde IUPAC Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-nitrobenzaldehyde Traditional Name: 5-nitro-2-(4-piperonylpiperazin-4-ium-1-yl)benzaldehyde Formula: C19H20N3O5+ MolecularWeight: 370.3792

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4)[N+](=O)[O-])C=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(C=C(C=C4)[N+](=O)[O-])C=O

InChI

InChI=1S/C19H19N3O5/c23-12-15-10-16(22(24)25)2-3-17(15)21-7-5-20(6-8-21)11-14-1-4-18-19(9-14)27-13-26-18/h1-4,9-10,12H,5-8,11,13H2/p+1