6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine

C27H25N2+ — CID 123974554

About 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine

6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine (PubChem CID 123974554) has the molecular formula C27H25N2+ and a molecular weight of 377.51 g/mol. Its IUPAC name is 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine.

Molecular Properties

• Compound Name: 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
• PubChem CID: 123974554
• Molecular Formula: C27H25N2+
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.20
• IUPAC Name: 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
• SMILES: Cc1cc2c(cc1-c1cc(-c3ccccc3)cc[n+]1C)C(C)(C)c1ncccc1-2
• InChI: InChI=1S/C27H25N2/c1-18-15-23-21-11-8-13-28-26(21)27(2,3)24(23)17-22(18)25-16-20(12-14-29(25)4)19-9-6-5-7-10-19/h5-17H,1-4H3/q+1
• InChIKey: IWPVJRACSZSLGC-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	5.85
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 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine?

The IUPAC name of 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine (CID 123974554) is 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine.

What is the SMILES notation for 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine?

The canonical SMILES for 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine is Cc1cc2c(cc1-c1cc(-c3ccccc3)cc[n+]1C)C(C)(C)c1ncccc1-2.

What is the InChIKey of 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine?

The InChIKey is IWPVJRACSZSLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2/c1-18-15-23-21-11-8-13-28-26(21)27(2,3)24(23)17-22(18)25-16-20(12-14-29(25)4)19-9-6-5-7-10-19/h5-17H,1-4H3/q+1.

What are the key properties of 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine?

6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine has a molecular weight of 377.51 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9,9-trimethyl-7-(1-methyl-4-phenylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine is sourced from PubChem (CID 123974554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).