7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

C22H41NO — CID 171971886

IUPAC7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCCCCCCCCCCCCCCCC1=CC2COCC(C1)N2
InChIInChI=1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-21-18-24-19-22(17-20)23-21/h16,21-23H,2-15,17-19H2,1H3
InChIKeyWLFPKTAYHWANPB-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.15
Rot. Bonds14

About 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene

7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (PubChem CID 171971886) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
PubChem CID171971886
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Name7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
SMILESCCCCCCCCCCCCCCCC1=CC2COCC(C1)N2
InChIInChI=1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-21-18-24-19-22(17-20)23-21/h16,21-23H,2-15,17-19H2,1H3
InChIKeyWLFPKTAYHWANPB-UHFFFAOYSA-N
XLogP6.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene (CID 171971886) is 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is CCCCCCCCCCCCCCCC1=CC2COCC(C1)N2.
What is the InChIKey of 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
The InChIKey is WLFPKTAYHWANPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-21-18-24-19-22(17-20)23-21/h16,21-23H,2-15,17-19H2,1H3.
What are the key properties of 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene?
7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene has a molecular weight of 335.58 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentadecyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 171971886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).