(Q82944634)

English

Naphthalene-1,5-disulfonic acid--methyl 3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (1/2)

group of stereoisomers with the chemical formula C₄₂H₄₈F₂N₂O₁₀S₂

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

842.2718441760003 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₂H₄₈F₂N₂O₁₀S₂

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based on heuristic

inferred from SMILES

canonical SMILES

COC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2C.COC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2C.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

COC(=O)C1C(c2ccc(F)cc2)CC2CC[C@H]1N2C.COC(=O)C1C(c2ccc(F)cc2)CC2CC[C@H]1N2C.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/2C16H20FNO2.C10H8O6S2/c2*1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2*3-6,12-15H,7-9H2,1-2H3;1-6H,(H,11,12,13)(H,14,15,16)/t2*12?,13?,14-,15?;/m11./s1

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InChIKey

DRDSUDGSUBGBFT-LSAXUPMSSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID801390638

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(Q82944634)

Naphthalene-1,5-disulfonic acid--methyl 3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (1/2)

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