(Q81977405)

English

Scopolamine N-oxide compd. with bromthymol blue (1:1)

group of stereoisomers with the chemical formula C₄₄H₄₉Br₂NO₁₀S

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

941.1443919680001 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₄H₄₉Br₂NO₁₀S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[N+]1([O-])[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C27H28Br2O5S.C17H21NO5/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6;1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h7-14,30-31H,1-6H3;2-6,11-16,19H,7-9H2,1H3/t;11-,12-,13-,14+,15-,16+,18?/m.1/s1

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InChIKey

JEORSPBOUUNZRD-MVFAXVLZSA-N

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DSSTOX compound identifier

DTXCID40196476

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(Q81977405)

Scopolamine N-oxide compd. with bromthymol blue (1:1)

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