2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium

C31H37N2+ — CID 123211062

About 2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium

2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium (PubChem CID 123211062) has the molecular formula C31H37N2+ and a molecular weight of 437.65 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium
• PubChem CID: 123211062
• Molecular Formula: C31H37N2+
• Molecular Weight: 437.65 g/mol
• Exact Mass: 437.30
• IUPAC Name: 2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium
• SMILES: Cc1ccc(-c2c(C)cc(C)n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)[n+](C)c1
• InChI: InChI=1S/C31H37N2/c1-20(2)27-17-26(25-12-10-9-11-13-25)18-28(21(3)4)31(27)33-24(7)16-23(6)30(33)29-15-14-22(5)19-32(29)8/h9-21H,1-8H3/q+1
• InChIKey: QVEQXWXMCQDLCI-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.65
LogP ≤ 5	7.81
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 2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium?

The IUPAC name of 2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium (CID 123211062) is 2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium.

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

The canonical SMILES for 2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium is Cc1ccc(-c2c(C)cc(C)n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)[n+](C)c1.

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

The InChIKey is QVEQXWXMCQDLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N2/c1-20(2)27-17-26(25-12-10-9-11-13-25)18-28(21(3)4)31(27)33-24(7)16-23(6)30(33)29-15-14-22(5)19-32(29)8/h9-21H,1-8H3/q+1.

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

2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium has a molecular weight of 437.65 g/mol, XLogP of 7.81, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 123211062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).