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

C22H35N — CID 123857363

IUPAC3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine
SMILESCCCCC(CCCC)C1(C)C=NC2=CC=CC(C)(C)C=C2C1
InChIInChI=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
InChIKeyLOGPRGNBZGOEMY-UHFFFAOYSA-N
MW313.53 g/mol
LogP6.87
Rot. Bonds7

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 Name3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine
PubChem CID123857363
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine
SMILESCCCCC(CCCC)C1(C)C=NC2=CC=CC(C)(C)C=C2C1
InChIInChI=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
InChIKeyLOGPRGNBZGOEMY-UHFFFAOYSA-N
XLogP6.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-[2,5,5,6-tetramethyl-3-(6-methylcyclohexa-1,5-dien-1-yl)hept-6-en-3-yl]-3a,7a-dihydro-3H-indole
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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).