2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide

C35H53IN2 — CID 46187112

About 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide

2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide (PubChem CID 46187112) has the molecular formula C35H53IN2 and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide.

Molecular Properties

• Compound Name: 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide
• PubChem CID: 46187112
• Molecular Formula: C35H53IN2
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.33
• IUPAC Name: 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide
• SMILES: C.C/C(=C\C(C)(C)C)c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.[I-]
• InChI: InChI=1S/C34H49N2.CH4.HI/c1-22(2)27-15-13-16-28(23(3)4)31(27)35-19-20-36(33(35)26(9)21-34(10,11)12)32-29(24(5)6)17-14-18-30(32)25(7)8;;/h13-25H,1-12H3;1H4;1H/q+1;;/p-1/b26-21+
• InChIKey: WLJWLLZYEBKUTM-HTQZHWFGSA-M
• XLogP: 7.34
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	7.34
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 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide?

The IUPAC name of 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide (CID 46187112) is 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide.

What is the SMILES notation for 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide?

The canonical SMILES for 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide is C.C/C(=C\C(C)(C)C)c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.[I-].

What is the InChIKey of 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide?

The InChIKey is WLJWLLZYEBKUTM-HTQZHWFGSA-M. The full InChI is InChI=1S/C34H49N2.CH4.HI/c1-22(2)27-15-13-16-28(23(3)4)31(27)35-19-20-36(33(35)26(9)21-34(10,11)12)32-29(24(5)6)17-14-18-30(32)25(7)8;;/h13-25H,1-12H3;1H4;1H/q+1;;/p-1/b26-21+;;.

What are the key properties of 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide?

2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide has a molecular weight of 628.73 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-4,4-dimethylpent-2-en-2-yl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;methane;iodide is sourced from PubChem (CID 46187112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).