3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-N-[(3-nitrophenyl)methyl]aniline

Systemtic Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-N-[(3-nitrophenyl)methyl]aniline Openeye Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-N-[(3-nitrophenyl)methyl]aniline CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-N-[(3-nitrophenyl)methyl]aniline IUPAC Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-N-[(3-nitrophenyl)methyl]aniline Traditional Name: (3-nitrobenzyl)-[3-[(4-piperonylpiperazin-1-ium-1-yl)methyl]phenyl]amine Formula: C26H29N4O4+ MolecularWeight: 461.53286

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC(=CC=C2)NCC3=CC(=CC=C3)[N+](=O)[O-])CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC(=CC=C2)NCC3=CC(=CC=C3)[N+](=O)[O-])CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C26H28N4O4/c31-30(32)24-6-2-3-20(14-24)16-27-23-5-1-4-21(13-23)17-28-9-11-29(12-10-28)18-22-7-8-25-26(15-22)34-19-33-25/h1-8,13-15,27H,9-12,16-19H2/p+1