ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2,5-dimethoxy-benzoate; methanesulfonate

Systemtic Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonyl-2,5-dimethoxy-benzoate; methanesulfonate Openeye Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2,5-dimethoxy-benzoate; methanesulfonate CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-2,5-dimethoxybenzoic acid ethyl ester; methanesulfonate IUPAC Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]-2,5-dimethoxybenzoate; methanesulfonate Traditional Name: 2,5-dimethoxy-4-(4-piperonylpiperazin-4-ium-1-carbonyl)benzoic acid ethyl ester mesylate Formula: C25H32N2O10S MolecularWeight: 552.59398

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C=C(C(=C1)OC)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)OC.CS(=O)(=O)[O-]

Isomeric SMILES

CCOC(=O)C1=C(C=C(C(=C1)OC)C(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)OC.CS(=O)(=O)[O-]

InChI

InChI=1S/C24H28N2O7.CH4O3S/c1-4-31-24(28)18-13-20(29-2)17(12-21(18)30-3)23(27)26-9-7-25(8-10-26)14-16-5-6-19-22(11-16)33-15-32-19;1-5(2,3)4/h5-6,11-13H,4,7-10,14-15H2,1-3H3;1H3,(H,2,3,4)