9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine

C17H29N — CID 134232119

IUPAC9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine
SMILESCC(C)(C)C1(C)CCCCC2C=CN=CC2CC1
InChIInChI=1S/C17H29N/c1-16(2,3)17(4)10-6-5-7-14-9-12-18-13-15(14)8-11-17/h9,12-15H,5-8,10-11H2,1-4H3
InChIKeyQSNZTOVXLTVEKJ-UHFFFAOYSA-N
MW247.43 g/mol
LogP5.22
Rot. Bonds

About 9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine

9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine (PubChem CID 134232119) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine.

Molecular Properties

Compound Name9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine
PubChem CID134232119
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine
SMILESCC(C)(C)C1(C)CCCCC2C=CN=CC2CC1
InChIInChI=1S/C17H29N/c1-16(2,3)17(4)10-6-5-7-14-9-12-18-13-15(14)8-11-17/h9,12-15H,5-8,10-11H2,1-4H3
InChIKeyQSNZTOVXLTVEKJ-UHFFFAOYSA-N
XLogP5.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine?
The IUPAC name of 9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine (CID 134232119) is 9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine.
What is the SMILES notation for 9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine?
The canonical SMILES for 9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine is CC(C)(C)C1(C)CCCCC2C=CN=CC2CC1.
What is the InChIKey of 9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine?
The InChIKey is QSNZTOVXLTVEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-16(2,3)17(4)10-6-5-7-14-9-12-18-13-15(14)8-11-17/h9,12-15H,5-8,10-11H2,1-4H3.
What are the key properties of 9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine?
9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine has a molecular weight of 247.43 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-9-methyl-4a,5,6,7,8,10,11,11a-octahydrocyclonona[c]pyridine is sourced from PubChem (CID 134232119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).