2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride

C21H22Cl4N2 — CID 11037611

IUPAC2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride
SMILESCc1cc(C)c(-n2c(Cl)c(Cl)[n+](-c3c(C)cc(C)cc3C)c2Cl)c(C)c1.[Cl-]
InChIInChI=1S/C21H22Cl3N2.ClH/c1-11-7-13(3)17(14(4)8-11)25-19(22)20(23)26(21(25)24)18-15(5)9-12(2)10-16(18)6;/h7-10H,1-6H3;1H/q+1;/p-1
InChIKeyBJWIUXPFRCLHDV-UHFFFAOYSA-M
MW444.23 g/mol
LogP3.57
Rot. Bonds2

About 2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride

2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride (PubChem CID 11037611) has the molecular formula C21H22Cl4N2 and a molecular weight of 444.23 g/mol. Its IUPAC name is 2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride.

Molecular Properties

Compound Name2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride
PubChem CID11037611
Molecular FormulaC21H22Cl4N2
Molecular Weight444.23 g/mol
Exact Mass442.05
IUPAC Name2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride
SMILESCc1cc(C)c(-n2c(Cl)c(Cl)[n+](-c3c(C)cc(C)cc3C)c2Cl)c(C)c1.[Cl-]
InChIInChI=1S/C21H22Cl3N2.ClH/c1-11-7-13(3)17(14(4)8-11)25-19(22)20(23)26(21(25)24)18-15(5)9-12(2)10-16(18)6;/h7-10H,1-6H3;1H/q+1;/p-1
InChIKeyBJWIUXPFRCLHDV-UHFFFAOYSA-M
XLogP3.57
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-5-(2,4,6-trimethylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 139629140
silver;1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-ide;chloride
CID 139105916
1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one
CID 139184096
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide;copper(1+)
CID 171157426
4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
CID 139175317
2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione
CID 139183610
1,3-bis(2,4,6-trimethylphenyl)imidazole-2-selone
CID 122228843
2,3,5,6-tetramethyl-4-phenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium
CID 177325132
4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium
CID 101484160
Dr Athanasia Dervisi
CID 25017163
3,6,6-trimethyl-2,4-bis(2,4,6-trimethylphenyl)-4-aza-2-azoniabicyclo[3.1.0]hex-2-ene-1,5-diol
CID 139244821
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine
CID 102142824

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride?
The IUPAC name of 2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride (CID 11037611) is 2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride.
What is the SMILES notation for 2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride?
The canonical SMILES for 2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride is Cc1cc(C)c(-n2c(Cl)c(Cl)[n+](-c3c(C)cc(C)cc3C)c2Cl)c(C)c1.[Cl-].
What is the InChIKey of 2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride?
The InChIKey is BJWIUXPFRCLHDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22Cl3N2.ClH/c1-11-7-13(3)17(14(4)8-11)25-19(22)20(23)26(21(25)24)18-15(5)9-12(2)10-16(18)6;/h7-10H,1-6H3;1H/q+1;/p-1.
What are the key properties of 2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride?
2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride has a molecular weight of 444.23 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride is sourced from PubChem (CID 11037611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).