1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]dodecan-1-one

Systemtic Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]dodecan-1-one Openeye Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]dodecan-1-one CAS Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]-1-piperazin-4-iumyl]-1-dodecanone IUPAC Name: 1-[4-ethyl-4-[(3-nitrophenyl)methyl]piperazin-4-ium-1-yl]dodecan-1-one Traditional Name: 1-[4-ethyl-4-(3-nitrobenzyl)piperazin-4-ium-1-yl]dodecan-1-one Formula: C25H42N3O3+ MolecularWeight: 432.61928

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)N1CC[N+](CC1)(CC)CC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCC(=O)N1CC[N+](CC1)(CC)CC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C25H42N3O3/c1-3-5-6-7-8-9-10-11-12-16-25(29)26-17-19-28(4-2,20-18-26)22-23-14-13-15-24(21-23)27(30)31/h13-15,21H,3-12,16-20,22H2,1-2H3/q+1