butropium bromide (Q27287745)

Butropium bromide (English)

14 October 2016

chemical formula

C₂₈H₃₈BrNO₄

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CCCCOC1=CC=C(C=C1)C[N+]2(C3CCC2CC(C3)OC(=O)C(CO)C4=CC=CC=C4)C.[Br-]

1 reference

butropium bromide (English)

14 October 2016

isomeric SMILES

CCCCOC1=CC=C(C=C1)C[N+]2([C@@H]3CC[C@H]2C[C@H](C3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-]

1 reference

butropium bromide (English)

InChI=1S/C28H38NO4.BrH/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22;/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3;1H/q+1;/p-1/t23-,24+,26+,27-,29?;/m1./s1

14 October 2016

Identifiers

InChI

1 reference

butropium bromide (English)

14 October 2016

2 references

butropium bromide (English)

14 October 2016

ChEBI release 2020-09-01

CAS Registry Number

29025-14-7

1 reference

butropium bromide (English)

14 October 2016

1 reference

Butropium bromide (English)

14 October 2016

ChEBI ID

31327

mapping relation type

exact match

2 references

ChEBI release 2019-10-02

International Chemical Identifier

InChI

InChI=1S/C28H38NO4.BrH/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22;/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3;1H/q+1;/p-1/t23-,24+,26+,27-,29?;/m1./s1

SureChEMBL ID

SCHEMBL26023

2 references

based on heuristic

inferred from InChIKey

DSSTox substance ID

DTXSID1022716

2 references

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

DSSTOX compound identifier

DTXCID302716

0 references

EC number

249-375-4

1 reference

butropium bromide (English)

ECHA Substance Infocard ID

14 October 2016

100.044.873

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.044.873

27 December 2018

Butropium bromide (English)

quotation

CAS no.: 29025-14-7 (English)

2 references

butropium bromide (English)

14 October 2016