methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3-nitro-benzoate

Systemtic Name: methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3-nitro-benzoate Openeye Name: methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3-nitro-benzoate CAS Name: 2-[[4-(2,6-dimethylphenyl)-1-piperazin-1-iumyl]methyl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3-nitrobenzoate Traditional Name: 2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]-3-nitro-benzoic acid methyl ester Formula: C21H26N3O4+ MolecularWeight: 384.44884

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)N2CC[NH+](CC2)CC3=C(C=CC=C3[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CC1=C(C(=CC=C1)C)N2CC[NH+](CC2)CC3=C(C=CC=C3[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C21H25N3O4/c1-15-6-4-7-16(2)20(15)23-12-10-22(11-13-23)14-18-17(21(25)28-3)8-5-9-19(18)24(26)27/h4-9H,10-14H2,1-3H3/p+1