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

C21H25N2+ — CID 2734212

IUPAC1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1
InChIInChI=1S/C21H25N2/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/q+1
InChIKeyCSRGPERAJKNQMM-UHFFFAOYSA-N
MW305.45 g/mol
LogP4.60
Rot. Bonds2

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

1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium (PubChem CID 2734212) has the molecular formula C21H25N2+ and a molecular weight of 305.45 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
PubChem CID2734212
Molecular FormulaC21H25N2+
Molecular Weight305.45 g/mol
Exact Mass305.20
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1
InChIInChI=1S/C21H25N2/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/q+1
InChIKeyCSRGPERAJKNQMM-UHFFFAOYSA-N
XLogP4.60
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 54.60
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?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium (CID 2734212) is 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)c2)c(C)c1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium?
The InChIKey is CSRGPERAJKNQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2/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/q+1.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium?
1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium has a molecular weight of 305.45 g/mol, XLogP of 4.60, 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 is sourced from PubChem (CID 2734212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).