5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium

C33H32N3+ — CID 157249420

About 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium

5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium (PubChem CID 157249420) has the molecular formula C33H32N3+ and a molecular weight of 470.64 g/mol. Its IUPAC name is 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium.

Molecular Properties

• Compound Name: 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium
• PubChem CID: 157249420
• Molecular Formula: C33H32N3+
• Molecular Weight: 470.64 g/mol
• Exact Mass: 470.26
• IUPAC Name: 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium
• SMILES: CC(C)c1cc(C(C)C)c2c(c1-n1c3[n+](c4ccccc41)Cc1ccccc1-3)c1ccccc1n2C
• InChI: InChI=1S/C33H32N3/c1-20(2)25-18-26(21(3)4)32(30-24-14-8-9-15-27(24)34(5)31(25)30)36-29-17-11-10-16-28(29)35-19-22-12-6-7-13-23(22)33(35)36/h6-18,20-21H,19H2,1-5H3/q+1
• InChIKey: NTNACRJCYYAACD-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 13.74 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.64
LogP ≤ 5	7.84
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 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium?

The IUPAC name of 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium (CID 157249420) is 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium.

What is the SMILES notation for 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium?

The canonical SMILES for 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium is CC(C)c1cc(C(C)C)c2c(c1-n1c3[n+](c4ccccc41)Cc1ccccc1-3)c1ccccc1n2C.

What is the InChIKey of 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium?

The InChIKey is NTNACRJCYYAACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N3/c1-20(2)25-18-26(21(3)4)32(30-24-14-8-9-15-27(24)34(5)31(25)30)36-29-17-11-10-16-28(29)35-19-22-12-6-7-13-23(22)33(35)36/h6-18,20-21H,19H2,1-5H3/q+1.

What are the key properties of 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium?

5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium has a molecular weight of 470.64 g/mol, XLogP of 7.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium is sourced from PubChem (CID 157249420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).