1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide

C35H45IN2 — CID 46189433

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide (PubChem CID 46189433) has the molecular formula C35H45IN2 and a molecular weight of 620.66 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide.

Molecular Properties

• Compound Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide
• PubChem CID: 46189433
• Molecular Formula: C35H45IN2
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.26
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide
• SMILES: Cc1ccc(Cc2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]2-c2c(C(C)C)cccc2C(C)C)cc1.[I-]
• InChI: InChI=1S/C35H45N2.HI/c1-23(2)29-12-10-13-30(24(3)4)34(29)36-20-21-37(33(36)22-28-18-16-27(9)17-19-28)35-31(25(5)6)14-11-15-32(35)26(7)8;/h10-21,23-26H,22H2,1-9H3;1H/q+1;/p-1
• InChIKey: GAJBINDSYULAIZ-UHFFFAOYSA-M
• XLogP: 6.15
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide?

The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide (CID 46189433) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide.

What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide?

The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide is Cc1ccc(Cc2n(-c3c(C(C)C)cccc3C(C)C)cc[n+]2-c2c(C(C)C)cccc2C(C)C)cc1.[I-].

What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide?

The InChIKey is GAJBINDSYULAIZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H45N2.HI/c1-23(2)29-12-10-13-30(24(3)4)34(29)36-20-21-37(33(36)22-28-18-16-27(9)17-19-28)35-31(25(5)6)14-11-15-32(35)26(7)8;/h10-21,23-26H,22H2,1-9H3;1H/q+1;/p-1.

What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide?

1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide has a molecular weight of 620.66 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2-[(4-methylphenyl)methyl]imidazol-1-ium iodide is sourced from PubChem (CID 46189433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).