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57265-65-3 molecular structure
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3-[bis(4-chlorophenyl)methyl]-1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazol-3-ium chloride

ChemBase ID: 133751
Molecular Formular: C31H23Cl7N2O
Molecular Mass: 687.69812
Monoisotopic Mass: 683.96300713
SMILES and InChIs

SMILES:
c1cc(ccc1C(c1ccc(cc1)Cl)[n+]1ccn(c1)CC(c1ccc(cc1Cl)Cl)OCc1ccc(cc1Cl)Cl)Cl.[Cl-]
Canonical SMILES:
Clc1ccc(cc1)C([n+]1ccn(c1)CC(c1ccc(cc1Cl)Cl)OCc1ccc(cc1Cl)Cl)c1ccc(cc1)Cl.[Cl-]
InChI:
InChI=1S/C31H23Cl6N2O.ClH/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;1H/q+1;/p-1
InChIKey:
YGEIMSMISRCBFF-UHFFFAOYSA-M

Cite this record

CBID:133751 http://www.chembase.cn/molecule-133751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[bis(4-chlorophenyl)methyl]-1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazol-3-ium chloride
IUPAC Traditional name
1-[bis(4-chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium chloride
Synonyms
1-[Bis(4-chlorophenyl)methyl]-3-[2,4-dichloro-β-(2,4-dichlorobenzyloxy)phenethyl]imidazolium chloride
1-[bis(4-Chlorophenyl)methyl]-3-[2-(2,4-dichlorophenyl)-2-(2,4-dichlorobenzyloxy)ethyl]-1H-imidazolium chloride
R 24571
Calmidazolium chloride
钙调蛋白抑制剂
CAS Number
57265-65-3
MDL Number
MFCD00077679
Beilstein Number
6470244
PubChem SID
24278023
162228028
PubChem CID
644274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 644274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.1248426  LogD (pH = 7.4) 7.1248426 
Log P 7.1248426  Molar Refractivity 166.5158 cm3
Polarizability 64.87654 Å3 Polar Surface Area 18.04 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C31H23Cl7N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C3930 external link
Biochem/physiol Actions
Inhibitor of calmodulin-regulated enzymes. It is also believed to directly block calcium channels in smooth muscle cells.1
Caution
Binds to glass surfaces in aqueous solutions.
Reconstitution
Stock solutions may be prepared in DMSO at 5 mM then diluted to 0.01 mM with buffer. DMSO solutions may be stored for several weeks.
Sigma Aldrich - 21265 external link
Biochem/physiol Actions
Inhibitor of calmodulin-regulated enzymes. It is also believed to directly block calcium channels in smooth muscle cells.1
Other Notes
Strong inhibitor of brain Ca2+ calmodulin- dependent phosphodiesterase and of CDR-dependent Ca2+ ATPase2,3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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