methyl 4-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-3-nitro-benzoate

Systemtic Name: methyl 4-[4-(diphenylmethyl)piperazin-4-ium-1-yl]-3-nitro-benzoate Openeye Name: methyl 4-(4-benzhydrylpiperazin-4-ium-1-yl)-3-nitro-benzoate CAS Name: 4-[4-(diphenylmethyl)-1-piperazin-4-iumyl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-(4-benzhydrylpiperazin-4-ium-1-yl)-3-nitrobenzoate Traditional Name: 4-(4-benzhydrylpiperazin-4-ium-1-yl)-3-nitro-benzoic acid methyl ester Formula: C25H26N3O4+ MolecularWeight: 432.49164

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)C(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C25H25N3O4/c1-32-25(29)21-12-13-22(23(18-21)28(30)31)26-14-16-27(17-15-26)24(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,18,24H,14-17H2,1H3/p+1