1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium

C31H47N2+ — CID 71469337

About 1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium

1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium (PubChem CID 71469337) has the molecular formula C31H47N2+ and a molecular weight of 447.73 g/mol. Its IUPAC name is 1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium.

Molecular Properties

• Compound Name: 1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
• PubChem CID: 71469337
• Molecular Formula: C31H47N2+
• Molecular Weight: 447.73 g/mol
• Exact Mass: 447.37
• IUPAC Name: 1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
• SMILES: CCC(CC)c1cccc(C(CC)CC)c1[N+]1=CN(c2c(C(C)C)cccc2C(C)C)CC1
• InChI: InChI=1S/C31H47N2/c1-9-24(10-2)28-17-14-18-29(25(11-3)12-4)31(28)33-20-19-32(21-33)30-26(22(5)6)15-13-16-27(30)23(7)8/h13-18,21-25H,9-12,19-20H2,1-8H3/q+1
• InChIKey: BUGGBZBGWSORLG-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.73
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?

The IUPAC name of 1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium (CID 71469337) is 1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium.

What is the SMILES notation for 1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?

The canonical SMILES for 1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium is CCC(CC)c1cccc(C(CC)CC)c1[N+]1=CN(c2c(C(C)C)cccc2C(C)C)CC1.

What is the InChIKey of 1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?

The InChIKey is BUGGBZBGWSORLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N2/c1-9-24(10-2)28-17-14-18-29(25(11-3)12-4)31(28)33-20-19-32(21-33)30-26(22(5)6)15-13-16-27(30)23(7)8/h13-18,21-25H,9-12,19-20H2,1-8H3/q+1.

What are the key properties of 1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium?

1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium has a molecular weight of 447.73 g/mol, XLogP of 8.93, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-di(pentan-3-yl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 71469337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).