methanesulfonate; (1-methylpiperidin-1-ium-4-yl) 4-(butylamino)-2-chloranyl-benzoate

Systemtic Name: methanesulfonate; (1-methylpiperidin-1-ium-4-yl) 4-(butylamino)-2-chloranyl-benzoate Openeye Name: methanesulfonate; (1-methylpiperidin-1-ium-4-yl) 4-(butylamino)-2-chloro-benzoate CAS Name: 4-(butylamino)-2-chlorobenzoic acid (1-methyl-4-piperidin-1-iumyl) ester; methanesulfonate IUPAC Name: methanesulfonate; (1-methylpiperidin-1-ium-4-yl) 4-(butylamino)-2-chlorobenzoate Traditional Name: 4-(butylamino)-2-chloro-benzoic acid (1-methylpiperidin-1-ium-4-yl) ester mesylate Formula: C18H29ClN2O5S MolecularWeight: 420.95126

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC1=CC(=C(C=C1)C(=O)OC2CC[NH+](CC2)C)Cl.CS(=O)(=O)[O-]

Isomeric SMILES

CCCCNC1=CC(=C(C=C1)C(=O)OC2CC[NH+](CC2)C)Cl.CS(=O)(=O)[O-]

InChI

InChI=1S/C17H25ClN2O2.CH4O3S/c1-3-4-9-19-13-5-6-15(16(18)12-13)17(21)22-14-7-10-20(2)11-8-14;1-5(2,3)4/h5-6,12,14,19H,3-4,7-11H2,1-2H3;1H3,(H,2,3,4)