6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene

C20H35N — CID 123488937

IUPAC6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene
SMILESCCCCCCCCC1=CCCCN2CCCCCC2=C1
InChIInChI=1S/C20H35N/c1-2-3-4-5-6-8-13-19-14-10-12-17-21-16-11-7-9-15-20(21)18-19/h14,18H,2-13,15-17H2,1H3
InChIKeyMXGNUSOEOUEQRD-UHFFFAOYSA-N
MW289.51 g/mol
LogP6.22
Rot. Bonds7

About 6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene

6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene (PubChem CID 123488937) has the molecular formula C20H35N and a molecular weight of 289.51 g/mol. Its IUPAC name is 6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene.

Molecular Properties

Compound Name6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene
PubChem CID123488937
Molecular FormulaC20H35N
Molecular Weight289.51 g/mol
Exact Mass289.28
IUPAC Name6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene
SMILESCCCCCCCCC1=CCCCN2CCCCCC2=C1
InChIInChI=1S/C20H35N/c1-2-3-4-5-6-8-13-19-14-10-12-17-21-16-11-7-9-15-20(21)18-19/h14,18H,2-13,15-17H2,1H3
InChIKeyMXGNUSOEOUEQRD-UHFFFAOYSA-N
XLogP6.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.51
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene?
The IUPAC name of 6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene (CID 123488937) is 6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene.
What is the SMILES notation for 6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene?
The canonical SMILES for 6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene is CCCCCCCCC1=CCCCN2CCCCCC2=C1.
What is the InChIKey of 6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene?
The InChIKey is MXGNUSOEOUEQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N/c1-2-3-4-5-6-8-13-19-14-10-12-17-21-16-11-7-9-15-20(21)18-19/h14,18H,2-13,15-17H2,1H3.
What are the key properties of 6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene?
6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene has a molecular weight of 289.51 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octyl-1-azabicyclo[6.5.0]trideca-5,7-diene is sourced from PubChem (CID 123488937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).