[1-pyridin-3-yl-4-(sulfomethyl)-2-(3,4,5-trimethoxyphenyl)piperidin-4-yl]methanesulfonic acid

Systemtic Name: [1-pyridin-3-yl-4-(sulfomethyl)-2-(3,4,5-trimethoxyphenyl)piperidin-4-yl]methanesulfonic acid Openeye Name: [1-(3-pyridyl)-4-(sulfomethyl)-2-(3,4,5-trimethoxyphenyl)-4-piperidyl]methanesulfonic acid CAS Name: [1-(3-pyridinyl)-4-(sulfomethyl)-2-(3,4,5-trimethoxyphenyl)-4-piperidinyl]methanesulfonic acid IUPAC Name: [1-pyridin-3-yl-4-(sulfomethyl)-2-(3,4,5-trimethoxyphenyl)piperidin-4-yl]methanesulfonic acid Traditional Name: [1-(3-pyridyl)-4-(sulfomethyl)-2-(3,4,5-trimethoxyphenyl)-4-piperidyl]methanesulfonic acid Formula: C21H28N2O9S2 MolecularWeight: 516.58502

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2CC(CCN2C3=CN=CC=C3)(CS(=O)(=O)O)CS(=O)(=O)O

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2CC(CCN2C3=CN=CC=C3)(CS(=O)(=O)O)CS(=O)(=O)O

InChI

InChI=1S/C21H28N2O9S2/c1-30-18-9-15(10-19(31-2)20(18)32-3)17-11-21(13-33(24,25)26,14-34(27,28)29)6-8-23(17)16-5-4-7-22-12-16/h4-5,7,9-10,12,17H,6,8,11,13-14H2,1-3H3,(H,24,25,26)(H,27,28,29)