3-[4-(4-chlorophenyl)sulfonyl-1-cyclohexa-1,5-dien-1-yl-pyrazol-3-yl]oxypropyl-dimethyl-azanium; methanesulfonate

Systemtic Name: 3-[4-(4-chlorophenyl)sulfonyl-1-cyclohexa-1,5-dien-1-yl-pyrazol-3-yl]oxypropyl-dimethyl-azanium; methanesulfonate Openeye Name: 3-[4-(4-chlorophenyl)sulfonyl-1-cyclohexa-1,5-dien-1-yl-pyrazol-3-yl]oxypropyl-dimethyl-ammonium; methanesulfonate CAS Name: 3-[[4-(4-chlorophenyl)sulfonyl-1-(1-cyclohexa-1,5-dienyl)-3-pyrazolyl]oxy]propyl-dimethylammonium; methanesulfonate IUPAC Name: 3-[4-(4-chlorophenyl)sulfonyl-1-cyclohexa-1,5-dien-1-ylpyrazol-3-yl]oxypropyl-dimethylazanium; methanesulfonate Traditional Name: 3-[4-(4-chlorophenyl)sulfonyl-1-cyclohexa-1,5-dien-1-yl-pyrazol-3-yl]oxypropyl-dimethyl-ammonium mesylate Formula: C21H28ClN3O6S2 MolecularWeight: 518.04652

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](C)CCCOC1=NN(C=C1S(=O)(=O)C2=CC=C(C=C2)Cl)C3=CCCC=C3.CS(=O)(=O)[O-]

Isomeric SMILES

C[NH+](C)CCCOC1=NN(C=C1S(=O)(=O)C2=CC=C(C=C2)Cl)C3=CCCC=C3.CS(=O)(=O)[O-]

InChI

InChI=1S/C20H24ClN3O3S.CH4O3S/c1-23(2)13-6-14-27-20-19(15-24(22-20)17-7-4-3-5-8-17)28(25,26)18-11-9-16(21)10-12-18;1-5(2,3)4/h4,7-12,15H,3,5-6,13-14H2,1-2H3;1H3,(H,2,3,4)