2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole

C28H24N4O — CID 162293459

About 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole

2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole (PubChem CID 162293459) has the molecular formula C28H24N4O and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole.

Molecular Properties

• Compound Name: 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole
• PubChem CID: 162293459
• Molecular Formula: C28H24N4O
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.20
• IUPAC Name: 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole
• SMILES: CN1C=CN(c2cccc(Oc3ccc4c5ccccc5n(-c5[c-][n+](C)ccc5)c4c3)c2)C1
• InChI: InChI=1S/C28H24N4O/c1-29-14-6-8-22(19-29)32-27-11-4-3-10-25(27)26-13-12-24(18-28(26)32)33-23-9-5-7-21(17-23)31-16-15-30(2)20-31/h3-18H,20H2,1-2H3
• InChIKey: BOZMTFRWBMVBHA-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 24.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole?

The IUPAC name of 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole (CID 162293459) is 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole.

What is the SMILES notation for 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole?

The canonical SMILES for 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole is CN1C=CN(c2cccc(Oc3ccc4c5ccccc5n(-c5[c-][n+](C)ccc5)c4c3)c2)C1.

What is the InChIKey of 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole?

The InChIKey is BOZMTFRWBMVBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O/c1-29-14-6-8-22(19-29)32-27-11-4-3-10-25(27)26-13-12-24(18-28(26)32)33-23-9-5-7-21(17-23)31-16-15-30(2)20-31/h3-18H,20H2,1-2H3.

What are the key properties of 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole?

2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole has a molecular weight of 432.53 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]-9-(1-methyl-2H-pyridin-1-ium-2-id-3-yl)carbazole is sourced from PubChem (CID 162293459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).