ipratropium bromide hydrate (Q27106944)

(3-endo,8-syn)-3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide hydrate (1:1:1) (English)

5 October 2016

chemical formula

C₂₀H₃₂BrNO₄

0 references

canonical SMILES

CC(C)[N+]1(C)C2(CCC1(CC(C2)(OC(C(CO)(C3=CC=CC=C3)[H])=O)[H])[H])[H].[Br-].O

1 reference

ipratropium bromide hydrate (English)

5 October 2016

isomeric SMILES

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

1 reference

ipratropium bromide hydrate (English)

InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21+;;

5 October 2016

Identifiers

InChI

1 reference

ipratropium bromide hydrate (English)

KEWHKYJURDBRMN-ZEODDXGYSA-M

5 October 2016

InChIKey

2 references

ipratropium bromide hydrate (English)

5 October 2016

stated in

ChEBI release 2020-09-01

1 reference

ipratropium bromide hydrate (English)

5 October 2016

1 reference

(3-endo,8-syn)-3-[(3-Hydroxy-2-phenylpropanoyl)oxy]-8-isopropyl-8-methyl-8-azoniabicyclo[3.2.1]octane bromide hydrate (1:1:1) (English)

5 October 2016

ChEBI ID

5957

mapping relation type

2 references

ipratropium bromide hydrate (English)

matched by identifier from

5 October 2016

International Chemical Identifier

InChI

InChI=1S/C20H30NO3.BrH.H2O/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15;;/h4-8,14,16-19,22H,9-13H2,1-3H3;1H;1H2/q+1;;/p-1/t16-,17+,18+,19?,21+;;

DSSTox substance ID

DTXSID3045772

0 references

DSSTOX compound identifier

0 references

0 references

622-130-2

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.150.920

27 December 2018

ECHA Substance Infocard ID

3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium hydrate bromide (English)

quotation

CAS no.: 66985-17-9 (English)

100.150.920

1 reference

stated in

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.150.920

20 December 2018

3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-(propan-2-yl)-8-azabicyclo[3.2.1]octan-8-ium hydrate bromide (English)

quotation

CAS no.: 66985-17-9 (English)

1 reference

ipratropium bromide hydrate (English)