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

Systemtic Name: methyl 3-azanyl-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate CAS Name: 3-amino-2-[[4-(2,6-dimethylphenyl)-1-piperazin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoate Traditional Name: 3-amino-2-[[4-(2,6-dimethylphenyl)piperazin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C21H28N3O2+ MolecularWeight: 354.46592

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)N2CC[NH+](CC2)CC3=C(C=CC=C3N)C(=O)OC

Isomeric SMILES

CC1=C(C(=CC=C1)C)N2CC[NH+](CC2)CC3=C(C=CC=C3N)C(=O)OC

InChI

InChI=1S/C21H27N3O2/c1-15-6-4-7-16(2)20(15)24-12-10-23(11-13-24)14-18-17(21(25)26-3)8-5-9-19(18)22/h4-9H,10-14,22H2,1-3H3/p+1