methyl 4-[[(3S)-3-[(3,4-dimethoxyphenyl)amino]piperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-[(3,4-dimethoxyphenyl)amino]piperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-(3,4-dimethoxyanilino)-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-(3,4-dimethoxyanilino)piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C22H29N2O4+ MolecularWeight: 385.47666

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)NC2CCC[NH+](C2)CC3=CC=C(C=C3)C(=O)OC)OC

Isomeric SMILES

COC1=C(C=C(C=C1)N[C@H]2CCC[NH+](C2)CC3=CC=C(C=C3)C(=O)OC)OC

InChI

InChI=1S/C22H28N2O4/c1-26-20-11-10-18(13-21(20)27-2)23-19-5-4-12-24(15-19)14-16-6-8-17(9-7-16)22(25)28-3/h6-11,13,19,23H,4-5,12,14-15H2,1-3H3/p+1/t19-/m0/s1