N-octylatropinium bromide (Q27269557)

(3-endo)-3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octane bromide (English)

14 October 2016

chemical formula

C₂₅H₄₀BrNO₃

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCCCCC[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]

1 reference

N-octylatropinium bromide (English)

14 October 2016

isomeric SMILES

CCCCCCCC[N+]1([C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]

1 reference

N-octylatropinium bromide (English)

InChI=1S/C25H40NO3.BrH/c1-3-4-5-6-7-11-16-26(2)21-14-15-22(26)18-23(17-21)29-25(28)24(19-27)20-12-9-8-10-13-20;/h8-10,12-13,21-24,27H,3-7,11,14-19H2,1-2H3;1H/q+1;/p-1/t21-,22+,23+,24?,26?;

14 October 2016

Identifiers

InChI

1 reference

N-octylatropinium bromide (English)

DLZGOGBFEPLEJA-YYYJYMDPSA-M

14 October 2016

InChIKey

1 reference

N-octylatropinium bromide (English)

14 October 2016

2 references

N-octylatropinium bromide (English)

DLZGOGBFEPLEJA-YYYJYMDPSA-M

14 October 2016

InChIKey

10 April 2021

https://commonchemistry.cas.org/detail?cas_rn=5843-82-3

1 reference

(3-endo)-3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octane bromide (English)

DSSTOX compound identifier

14 October 2016

DSSTox substance ID

DTXSID30973975

0 references

DTXCID701401414

0 references

EC number

227-435-0

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.024.941

27 December 2018

ECHA Substance Infocard ID

Endo-(±)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octane bromide (English)

quotation

CAS no.: 5843-82-3 (English)

100.024.941

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.024.941

27 December 2018

Endo-(±)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octane bromide (English)

quotation

CAS no.: 5843-82-3 (English)

2 references

N-octylatropinium bromide (English)