CHEBI:75400 - calmidazolium

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name calmidazolium
ChEBI ID CHEBI:75400
Definition 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 inhibitor of calmodulin, a calcium binding messenger protein.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C31H23Cl6N2O
Net Charge +1
Average Mass 652.24500
Monoisotopic Mass 648.994
InChI 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
InChIKey CTKNMSVWMRRCPW-UHFFFAOYSA-N
SMILES Clc1ccc(cc1)C(c1ccc(Cl)cc1)n1cc[n+](CC(OCc2ccc(Cl)cc2Cl)c2ccc(Cl)cc2Cl)c1
Roles Classification
Biological Role(s): inhibitor
A substance that diminishes the rate of a chemical reaction.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing calmidazolium (CHEBI:75400) has role inhibitor (CHEBI:35222)
calmidazolium (CHEBI:75400) is a imidazolium ion (CHEBI:59964)
IUPAC Name
1-[bis(4-chlorophenyl)methyl]-3-{2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazol-3-ium
Synonym Source
R24571 ChemIDplus
Manual Xrefs Databases
DE4014540 Patent
ES2142703 Patent
LSM-5017 LINCS
View more database links
Registry Numbers Types Sources
4073265 Reaxys Registry Number Reaxys
95013-41-5 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
10637138 PubMed citation Europe PMC
6319141 PubMed citation Europe PMC
6319599 PubMed citation Europe PMC
Last Modified
25 February 2016