Calmidazolium
PubChem CID
2531
Structure
Molecular Formula
Synonyms
- Calmidazolium
- 95013-41-5
- Calmidazolium ion
- UNII-4R9H38JAWL
- CHEBI:75400
Molecular Weight
652.2 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-25
- Modify:2025-01-18
Description
Calmidazolium is an imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an antagonist of calmodulin, a calcium binding messenger protein. It has a role as a calmodulin antagonist and an apoptosis inducer.
Chemical Structure Depiction
1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CTKNMSVWMRRCPW-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C31H23Cl6N2O+
Computed by PubChem 2.2 (PubChem release 2021.10.14)
97992-02-4
- 1-(bis(chlorophenyl)methyl)-3-(2,4-dichloro-beta-(2,4-dichlorobenzyloxy)phenethyl)imidazolinium chloride
- calmidazolium
- calmidazolium chloride
- calmidazolium ion
- R 24571
- R-24571
- Calmidazolium
- 95013-41-5
- Calmidazolium ion
- UNII-4R9H38JAWL
- CHEBI:75400
- R24571
- CALMIDAZOLIUM CATION
- 4R9H38JAWL
- 1-[bis(4-chlorophenyl)methyl]-3-{2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazol-3-ium
- CALMIDAZOLIUM, (+/-)-
- 1-(Bis(4-chlorophenyl)methyl)-3-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-1H-imidazolium
- 1H-Imidazolium, 1-(bis(4-chlorophenyl)methyl)-3-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-
- MLS002172477
- CHEMBL1208858
- 1H-IMIDAZOLIUM, 3-(BIS(4-CHLOROPHENYL)METHYL)-1-(2-(2,4-DICHLOROPHENYL)-2-((2,4-DICHLOROPHENYL)METHOXY)ETHYL)-
- 3-(BIS(4-CHLOROPHENYL)METHYL)-1-(2-(2,4-DICHLOROPHENYL)-2-((2,4-DICHLOROPHENYL)METHOXY)ETHYL)-1H-IMIDAZOLIUM
- SMR001254103
- SR-01000075486
- 1-(bis(4-chlorophenyl)methyl)-3-(2-((2,4-dichlorobenzyl)oxy)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazol-3-ium
- 1H-Imidazolium, 1-(bis(4-chlorophenyl)methyl)-3-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-, chloride
- Probes1_000251
- Probes2_000292
- Lopac0_000272
- methoxy]ethyl]-1H-imidazolium
- cid_644274
- SCHEMBL8224791
- CHEMBL1229168
- BDBM76238
- DTXSID30915173
- BDBM50323389
- HSCI1_000319
- CCG-204367
- NCGC00015233-02
- NCGC00015233-03
- NCGC00015233-04
- NCGC00015233-08
- NCGC00162113-01
- NCGC00167775-01
- 1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-3-ium
- SR-01000075486-7
- SR-01000075486-8
- BRD-A26199074-003-01-2
- Q27145276
- 3-[bis(4-chlorophenyl)methyl]-1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)
- 1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]imidazol-3-ium;chloride
- 1-[Bis(4-chlorophenyl)methyl]-3-{2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl}-1H-imidazol-3-ium
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
652.2 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
10
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
650.991204 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
648.994155 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
18 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
40
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
1
Reference
Computed by PubChem
Property Name
Complexity
Property Value
742
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
PubMed Count
Analgesics
Compounds capable of relieving pain without the loss of CONSCIOUSNESS. (See all compounds classified as Analgesics.)
Enzyme Inhibitors
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction. (See all compounds classified as Enzyme Inhibitors.)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=CTKNMSVWMRRCPW-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/
- ChemIDplusChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox1-[Bis(4-chlorophenyl)methyl]-3-{2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl}-1H-imidazol-3-iumhttps://comptox.epa.gov/dashboard/DTXSID30915173CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linkingCALMIDAZOLIUM IONhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/4R9H38JAWL
- ChEBI
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.html
- Japan Chemical Substance Dictionary (Nikkaji)
- Therapeutic Target Database (TTD)Calmidazoliumhttps://idrblab.net/ttd/data/drug/details/DW56QV
- Wikidatacalmidazolium ionhttps://www.wikidata.org/wiki/Q27145276
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.htmlcalmidazoliumhttps://www.ncbi.nlm.nih.gov/mesh/67031938Enzyme Inhibitorshttps://www.ncbi.nlm.nih.gov/mesh/68004791
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 390846823https://pubchem.ncbi.nlm.nih.gov/substance/390846823
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