1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium

C31H42N4+2 — CID 164730515

About 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium

1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium (PubChem CID 164730515) has the molecular formula C31H42N4+2 and a molecular weight of 470.71 g/mol. Its IUPAC name is 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium.

Molecular Properties

• Compound Name: 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium
• PubChem CID: 164730515
• Molecular Formula: C31H42N4+2
• Molecular Weight: 470.71 g/mol
• Exact Mass: 470.34
• IUPAC Name: 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium
• SMILES: Cc1c(C)[n+](C)cn1-c1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(-n2cc[n+](C)c2)c1
• InChI: InChI=1S/C31H42N4/c1-20(2)25-15-29(21(3)4)31(30(16-25)22(5)6)26-13-27(34-12-11-32(9)18-34)17-28(14-26)35-19-33(10)23(7)24(35)8/h11-22H,1-10H3/q+2
• InChIKey: QYXQRXHKMWQNSO-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.71
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
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 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium?

The IUPAC name of 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium (CID 164730515) is 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium.

What is the SMILES notation for 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium?

The canonical SMILES for 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium is Cc1c(C)[n+](C)cn1-c1cc(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc(-n2cc[n+](C)c2)c1.

What is the InChIKey of 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium?

The InChIKey is QYXQRXHKMWQNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4/c1-20(2)25-15-29(21(3)4)31(30(16-25)22(5)6)26-13-27(34-12-11-32(9)18-34)17-28(14-26)35-19-33(10)23(7)24(35)8/h11-22H,1-10H3/q+2.

What are the key properties of 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium?

1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium has a molecular weight of 470.71 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,5-trimethyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-[2,4,6-tri(propan-2-yl)phenyl]phenyl]imidazol-1-ium is sourced from PubChem (CID 164730515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).