4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium

C45H59N3+2 — CID 168787652

About 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium

4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium (PubChem CID 168787652) has the molecular formula C45H59N3+2 and a molecular weight of 641.99 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium
• PubChem CID: 168787652
• Molecular Formula: C45H59N3+2
• Molecular Weight: 641.99 g/mol
• Exact Mass: 641.47
• IUPAC Name: 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium
• SMILES: Cc1ccccc1C(C)(C)c1cc(C(C)(C)C)cc(C(C)(c2ccccc2C)c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]2C)[n+]1C
• InChI: InChI=1S/C45H59N3/c1-30(2)35-22-19-23-36(31(3)4)41(35)48-27-26-46(13)42(48)45(12,38-25-18-16-21-33(38)6)40-29-34(43(7,8)9)28-39(47(40)14)44(10,11)37-24-17-15-20-32(37)5/h15-31H,1-14H3/q+2
• InChIKey: SYDKJSQTGCDZCC-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 12.69 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.99
LogP ≤ 5	9.97
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 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium?

The IUPAC name of 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium (CID 168787652) is 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium.

What is the SMILES notation for 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium?

The canonical SMILES for 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium is Cc1ccccc1C(C)(C)c1cc(C(C)(C)C)cc(C(C)(c2ccccc2C)c2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]2C)[n+]1C.

What is the InChIKey of 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium?

The InChIKey is SYDKJSQTGCDZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N3/c1-30(2)35-22-19-23-36(31(3)4)41(35)48-27-26-46(13)42(48)45(12,38-25-18-16-21-33(38)6)40-29-34(43(7,8)9)28-39(47(40)14)44(10,11)37-24-17-15-20-32(37)5/h15-31H,1-14H3/q+2.

What are the key properties of 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium?

4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium has a molecular weight of 641.99 g/mol, XLogP of 9.97, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[1-[1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium-2-yl]-1-(2-methylphenyl)ethyl]-1-methyl-6-[2-(2-methylphenyl)propan-2-yl]pyridin-1-ium is sourced from PubChem (CID 168787652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).