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

C21H24N2 — CID 11123757

IUPAC1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
SMILESCc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1
InChIInChI=1S/C21H24N2/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/h7-12H,1-6H3
InChIKeyJCYWCSGERIELPG-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.40
Rot. Bonds2

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

1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide (PubChem CID 11123757) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
PubChem CID11123757
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
SMILESCc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1
InChIInChI=1S/C21H24N2/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/h7-12H,1-6H3
InChIKeyJCYWCSGERIELPG-UHFFFAOYSA-N
XLogP4.40
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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)-2H-imidazol-1-ium-2-ide?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide (CID 11123757) is 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide is Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)cc2)c(C)c1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide?
The InChIKey is JCYWCSGERIELPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/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/h7-12H,1-6H3.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide?
1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide has a molecular weight of 304.44 g/mol, XLogP of 4.40, 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)-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 11123757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).