5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium

C27H29N2+ — CID 123334242

About 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium

5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium (PubChem CID 123334242) has the molecular formula C27H29N2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium.

Molecular Properties

• Compound Name: 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium
• PubChem CID: 123334242
• Molecular Formula: C27H29N2+
• Molecular Weight: 381.54 g/mol
• Exact Mass: 381.23
• IUPAC Name: 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c2[n+](c3ccccc31)C(C)c1ccccc1-2
• InChI: InChI=1S/C27H29N2/c1-17(2)20-13-10-14-21(18(3)4)26(20)29-25-16-9-8-15-24(25)28-19(5)22-11-6-7-12-23(22)27(28)29/h6-19H,1-5H3/q+1
• InChIKey: CULAOSBHRGLCRO-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 8.81 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.54
LogP ≤ 5	6.75
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 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium?

The IUPAC name of 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium (CID 123334242) is 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium.

What is the SMILES notation for 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium?

The canonical SMILES for 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium is CC(C)c1cccc(C(C)C)c1-n1c2[n+](c3ccccc31)C(C)c1ccccc1-2.

What is the InChIKey of 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium?

The InChIKey is CULAOSBHRGLCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2/c1-17(2)20-13-10-14-21(18(3)4)26(20)29-25-16-9-8-15-24(25)28-19(5)22-11-6-7-12-23(22)27(28)29/h6-19H,1-5H3/q+1.

What are the key properties of 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium?

5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium has a molecular weight of 381.54 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium is sourced from PubChem (CID 123334242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).