3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine

C₂₂H₃₅N — CID 123857363

About 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine

3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine (PubChem CID 123857363) has the molecular formula C₂₂H₃₅N and a molecular weight of 313.53 g/mol. Its IUPAC name is 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine.

Molecular Properties

• Compound Name: 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine
• PubChem CID: 123857363
• Molecular Formula: C₂₂H₃₅N
• Molecular Weight: 313.53 g/mol
• Exact Mass: 313.28
• IUPAC Name: 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine
• SMILES: CCCCC(CCCC)C1(C)C=NC2=CC=CC(C)(C)C=C2C1
• InChI: InChI=1S/C22H35N/c1-6-8-11-19(12-9-7-2)22(5)16-18-15-21(3,4)14-10-13-20(18)23-17-22/h10,13-15,17,19H,6-9,11-12,16H2,1-5H3
• InChIKey: LOGPRGNBZGOEMY-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 12.36 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	313.53
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine?

The IUPAC name of 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine (CID 123857363) is 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine.

What is the SMILES notation for 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine?

The canonical SMILES for 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine is CCCCC(CCCC)C1(C)C=NC2=CC=CC(C)(C)C=C2C1.

What is the InChIKey of 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine?

The InChIKey is LOGPRGNBZGOEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N/c1-6-8-11-19(12-9-7-2)22(5)16-18-15-21(3,4)14-10-13-20(18)23-17-22/h10,13-15,17,19H,6-9,11-12,16H2,1-5H3.

What are the key properties of 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine?

3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine has a molecular weight of 313.53 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine is sourced from PubChem (CID 123857363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123857363 — identifiers, structure, computed properties (public domain)

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