(Q27252634)

CIMETROPIUM (English)

14 October 2016

chemical formula

C₂₁H₂₈NO₄⁺

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)CC5CC5

1 reference

cimetropium (English)

14 October 2016

isomeric SMILES

C[N+]1([C@@H]2C[C@H](C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)CC5CC5

1 reference

cimetropium (English)

14 October 2016

1 reference

Medical Subject Headings

MeSH descriptor ID

C016859

InChI=1S/C21H28NO4/c1-22(11-13-7-8-13)17-9-15(10-18(22)20-19(17)26-20)25-21(24)16(12-23)14-5-3-2-4-6-14/h2-6,13,15-20,23H,7-12H2,1H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1

15 March 2018

Identifiers

InChI

1 reference

cimetropium (English)

QVVOZYKELHAIPX-WVHCHWADSA-N

14 October 2016

InChIKey

2 references

cimetropium (English)

14 October 2016

ChEBI release 2020-09-01

CAS Registry Number

150521-16-7

1 reference

cimetropium (English)

14 October 2016

1 reference

(1R,2R,4S,5S,7s)-9-(Cyclopropylmethyl)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.0~2,4~]nonane (English)

14 October 2016

ChEBI ID

135516

mapping relation type

exact match

1 reference

ChEBI release 2019-10-02

1 reference

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

CIMETROPIUM (English)

14 October 2016

1 reference

DSSTOX compound identifier

0 references

1 reference

Medical Subject Headings

14 March 2018

1 reference

Cimetropium (English)

3 July 2018

1 reference

cimetropium (English)