3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol

C28H39N2O+ — CID 135061449

About 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol

3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol (PubChem CID 135061449) has the molecular formula C28H39N2O+ and a molecular weight of 419.63 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol
• PubChem CID: 135061449
• Molecular Formula: C28H39N2O+
• Molecular Weight: 419.63 g/mol
• Exact Mass: 419.31
• IUPAC Name: 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol
• SMILES: Cc1cc(C)c([N+]2=CN(c3c(C(C)C)cccc3C(C)C)C3(O)CCCCC23)c(C)c1
• InChI: InChI=1S/C28H39N2O/c1-18(2)23-11-10-12-24(19(3)4)27(23)30-17-29(25-13-8-9-14-28(25,30)31)26-21(6)15-20(5)16-22(26)7/h10-12,15-19,25,31H,8-9,13-14H2,1-7H3/q+1
• InChIKey: ATHHHVIGGQVPKZ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 26.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.63
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol?

The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol (CID 135061449) is 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol?

The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol is Cc1cc(C)c([N+]2=CN(c3c(C(C)C)cccc3C(C)C)C3(O)CCCCC23)c(C)c1.

What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol?

The InChIKey is ATHHHVIGGQVPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N2O/c1-18(2)23-11-10-12-24(19(3)4)27(23)30-17-29(25-13-8-9-14-28(25,30)31)26-21(6)15-20(5)16-22(26)7/h10-12,15-19,25,31H,8-9,13-14H2,1-7H3/q+1.

What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol?

3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol has a molecular weight of 419.63 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)phenyl]-1-(2,4,6-trimethylphenyl)-5,6,7,7a-tetrahydro-4H-benzimidazol-1-ium-3a-ol is sourced from PubChem (CID 135061449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).