[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol

C30H35N2O2+ — CID 134949354

About [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol

[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol (PubChem CID 134949354) has the molecular formula C30H35N2O2+ and a molecular weight of 455.62 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol.

Molecular Properties

• Compound Name: [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol
• PubChem CID: 134949354
• Molecular Formula: C30H35N2O2+
• Molecular Weight: 455.62 g/mol
• Exact Mass: 455.27
• IUPAC Name: [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol
• SMILES: C=COC(O)(c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C)C1C=CC=CC1
• InChI: InChI=1S/C30H35N2O2/c1-8-34-30(33,26-12-10-9-11-13-26)29-31(27-22(4)16-20(2)17-23(27)5)14-15-32(29)28-24(6)18-21(3)19-25(28)7/h8-12,14-19,26,33H,1,13H2,2-7H3/q+1
• InChIKey: BYYTUSNSUULNIE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 38.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol?

The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol (CID 134949354) is [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol.

What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol?

The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol is C=COC(O)(c1n(-c2c(C)cc(C)cc2C)cc[n+]1-c1c(C)cc(C)cc1C)C1C=CC=CC1.

What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol?

The InChIKey is BYYTUSNSUULNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N2O2/c1-8-34-30(33,26-12-10-9-11-13-26)29-31(27-22(4)16-20(2)17-23(27)5)14-15-32(29)28-24(6)18-21(3)19-25(28)7/h8-12,14-19,26,33H,1,13H2,2-7H3/q+1.

What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol?

[1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol has a molecular weight of 455.62 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium-2-yl]-cyclohexa-2,4-dien-1-yl-ethenoxymethanol is sourced from PubChem (CID 134949354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).