(Q82995231)

English

9-Butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium sodium bromide [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfona te (1/1/1/1)

group of stereoisomers with the chemical formula C₃₄H₄₆BrN₄NaO₈S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

772.211741812 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₄H₄₆BrN₄NaO₈S

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based on heuristic

inferred from SMILES

canonical SMILES

CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Br-].[Na+]

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CCCC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Br-].[Na+]

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C21H30NO4.C13H17N3O4S.BrH.Na/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;4-8H,9H2,1-3H3,(H,18,19,20);1H;/q+1;;;+1/p-2/t15?,16-,17-,18+,19-,20+,22?;;;/m1.../s1

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InChIKey

HXVLGCPUEAIPLA-IUVSCEIPSA-L

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26 December 2021

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DSSTOX compound identifier

DTXCID101428288

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(Q82995231)

9-Butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]nonan-9-ium sodium bromide [(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfona te (1/1/1/1)

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