9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole

C28H25N2O+ — CID 147816252

About 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole

9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 147816252) has the molecular formula C28H25N2O+ and a molecular weight of 405.52 g/mol. Its IUPAC name is 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 147816252
• Molecular Formula: C28H25N2O+
• Molecular Weight: 405.52 g/mol
• Exact Mass: 405.20
• IUPAC Name: 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole
• SMILES: Cc1cc(-c2c(C)ccc3c2oc2c3ccc3c4ccccc4n(C)c32)[n+](C)cc1C
• InChI: InChI=1S/C28H25N2O/c1-16-10-11-21-22-13-12-20-19-8-6-7-9-23(19)30(5)26(20)28(22)31-27(21)25(16)24-14-17(2)18(3)15-29(24)4/h6-15H,1-5H3/q+1
• InChIKey: QCTNVRYQVBFMNB-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.52
LogP ≤ 5	6.65
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 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole (CID 147816252) is 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole is Cc1cc(-c2c(C)ccc3c2oc2c3ccc3c4ccccc4n(C)c32)[n+](C)cc1C.

What is the InChIKey of 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole?

The InChIKey is QCTNVRYQVBFMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N2O/c1-16-10-11-21-22-13-12-20-19-8-6-7-9-23(19)30(5)26(20)28(22)31-27(21)25(16)24-14-17(2)18(3)15-29(24)4/h6-15H,1-5H3/q+1.

What are the key properties of 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole?

9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole has a molecular weight of 405.52 g/mol, XLogP of 6.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,12-dimethyl-10-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 147816252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).