1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium

C29H32N3O+ — CID 140940248

About 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium

1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium (PubChem CID 140940248) has the molecular formula C29H32N3O+ and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium
• PubChem CID: 140940248
• Molecular Formula: C29H32N3O+
• Molecular Weight: 438.60 g/mol
• Exact Mass: 438.25
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium
• SMILES: Cc1cccc(C)c1-n1nc(C)[n+](C(C)C)c1-c1c(C(C)C)ccc2c1oc1ccccc12
• InChI: InChI=1S/C29H32N3O/c1-17(2)22-15-16-24-23-13-8-9-14-25(23)33-28(24)26(22)29-31(18(3)4)21(7)30-32(29)27-19(5)11-10-12-20(27)6/h8-18H,1-7H3/q+1
• InChIKey: DVBFOIAOLDBYMN-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.60
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium (CID 140940248) is 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium.

What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium?

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium is Cc1cccc(C)c1-n1nc(C)[n+](C(C)C)c1-c1c(C(C)C)ccc2c1oc1ccccc12.

What is the InChIKey of 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium?

The InChIKey is DVBFOIAOLDBYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N3O/c1-17(2)22-15-16-24-23-13-8-9-14-25(23)33-28(24)26(22)29-31(18(3)4)21(7)30-32(29)27-19(5)11-10-12-20(27)6/h8-18H,1-7H3/q+1.

What are the key properties of 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium?

1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium has a molecular weight of 438.60 g/mol, XLogP of 7.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylphenyl)-3-methyl-4-propan-2-yl-5-(3-propan-2-yldibenzofuran-4-yl)-1,2,4-triazol-4-ium is sourced from PubChem (CID 140940248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).