2-[4-[(4-azanyl-5-chloranyl-2-methoxy-phenyl)carbonylamino]-1-(3-methylbutyl)piperidin-1-ium-1-yl]ethanoate; methanesulfonate

Systemtic Name: 2-[4-[(4-azanyl-5-chloranyl-2-methoxy-phenyl)carbonylamino]-1-(3-methylbutyl)piperidin-1-ium-1-yl]ethanoate; methanesulfonate Openeye Name: 2-[4-[(4-amino-5-chloro-2-methoxy-benzoyl)amino]-1-isopentyl-piperidin-1-ium-1-yl]acetate; methanesulfonate CAS Name: 2-[4-[[(4-amino-5-chloro-2-methoxyphenyl)-oxomethyl]amino]-1-(3-methylbutyl)-1-piperidin-1-iumyl]acetate; methanesulfonate IUPAC Name: 2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-1-(3-methylbutyl)piperidin-1-ium-1-yl]acetate; methanesulfonate Traditional Name: 2-[4-[(4-amino-5-chloro-2-methoxy-benzoyl)amino]-1-isoamyl-piperidin-1-ium-1-yl]acetate mesylate Formula: C21H33ClN3O7S- MolecularWeight: 507.02062

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC[N+]1(CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl)CC(=O)[O-].CS(=O)(=O)[O-]

Isomeric SMILES

CC(C)CC[N+]1(CCC(CC1)NC(=O)C2=CC(=C(C=C2OC)N)Cl)CC(=O)[O-].CS(=O)(=O)[O-]

InChI

InChI=1S/C20H30ClN3O4.CH4O3S/c1-13(2)4-7-24(12-19(25)26)8-5-14(6-9-24)23-20(27)15-10-16(21)17(22)11-18(15)28-3;1-5(2,3)4/h10-11,13-14H,4-9,12H2,1-3H3,(H3-,22,23,25,26,27);1H3,(H,2,3,4)/p-1