[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone

Systemtic Name: [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone Openeye Name: [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone CAS Name: [4-[(4-nitrophenyl)methyl]-1-piperazin-4-iumyl]-(3,4,5-trimethoxyphenyl)methanone IUPAC Name: [4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone Traditional Name: [4-(4-nitrobenzyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone Formula: C21H26N3O6+ MolecularWeight: 416.44764

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O6/c1-28-18-12-16(13-19(29-2)20(18)30-3)21(25)23-10-8-22(9-11-23)14-15-4-6-17(7-5-15)24(26)27/h4-7,12-13H,8-11,14H2,1-3H3/p+1