tematropium methylsulfate (Q27255565)

(3-endo)-3-[(3-Ethoxy-3-oxo-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane methyl sulfate (English)

14 October 2016

chemical formula

C₂₁H₃₁NO₈S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCOC(=O)C(C1=CC=CC=C1)C(=O)OC2CC3CCC(C2)[N+]3(C)C.COS(=O)(=O)[O-]

1 reference

tematropium methylsulfate (English)

14 October 2016

isomeric SMILES

CCOC(=O)C(C1=CC=CC=C1)C(=O)O[C@H]2C[C@H]3CC[C@@H](C2)[N+]3(C)C.COS(=O)(=O)[O-]

1 reference

tematropium methylsulfate (English)

InChI=1S/C20H28NO4.CH4O4S/c1-4-24-19(22)18(14-8-6-5-7-9-14)20(23)25-17-12-15-10-11-16(13-17)21(15,2)3;1-5-6(2,3)4/h5-9,15-18H,4,10-13H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1/t15-,16+,17+,18?;

14 October 2016

Identifiers

InChI

1 reference

tematropium methylsulfate (English)

YLMCBOIUJONUGH-PBHNUWRFSA-M

14 October 2016

InChIKey

1 reference

tematropium methylsulfate (English)

14 October 2016

1 reference

tematropium methylsulfate (English)

14 October 2016

1 reference

(3-endo)-3-[(3-Ethoxy-3-oxo-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane methyl sulfate (English)

DSSTOX compound identifier

14 October 2016

ChEBI ID

140113

mapping relation type

close match

0 references

DSSTox substance ID

DTXSID60921242

0 references

0 references

2 references

tematropium methylsulfate (English)