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

C21H25ClN2 — CID 2734211

IUPAC1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.[Cl-]
InChIInChI=1S/C21H25N2.ClH/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;/h7-13H,1-6H3;1H/q+1;/p-1
InChIKeyOTOSIXGMLYKKOW-UHFFFAOYSA-M
MW340.90 g/mol
LogP1.61
Rot. Bonds2

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

1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride (PubChem CID 2734211) has the molecular formula C21H25ClN2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride
PubChem CID2734211
Molecular FormulaC21H25ClN2
Molecular Weight340.90 g/mol
Exact Mass340.17
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.[Cl-]
InChIInChI=1S/C21H25N2.ClH/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;/h7-13H,1-6H3;1H/q+1;/p-1
InChIKeyOTOSIXGMLYKKOW-UHFFFAOYSA-M
XLogP1.61
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride (CID 2734211) is 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.[Cl-].
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride?
The InChIKey is OTOSIXGMLYKKOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N2.ClH/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;/h7-13H,1-6H3;1H/q+1;/p-1.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride?
1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride has a molecular weight of 340.90 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride is sourced from PubChem (CID 2734211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).