8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene

C21H35N — CID 21292499

IUPAC8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
SMILESCCCCCCCCCCCCCCC1Nc2ccccc21
InChIInChI=1S/C21H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-19-16-14-15-18-21(19)22-20/h14-16,18,20,22H,2-13,17H2,1H3
InChIKeyHBNJJEGKPDOKGV-UHFFFAOYSA-N
MW301.52 g/mol
LogP7.24
Rot. Bonds13

About 8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene

8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 21292499) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
PubChem CID21292499
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene
SMILESCCCCCCCCCCCCCCC1Nc2ccccc21
InChIInChI=1S/C21H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-19-16-14-15-18-21(19)22-20/h14-16,18,20,22H,2-13,17H2,1H3
InChIKeyHBNJJEGKPDOKGV-UHFFFAOYSA-N
XLogP7.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 70259072
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CID 65041926
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CID 106778414

Frequently Asked Questions

What is the IUPAC name of 8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene (CID 21292499) is 8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene is CCCCCCCCCCCCCCC1Nc2ccccc21.
What is the InChIKey of 8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is HBNJJEGKPDOKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-19-16-14-15-18-21(19)22-20/h14-16,18,20,22H,2-13,17H2,1H3.
What are the key properties of 8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene?
8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 301.52 g/mol, XLogP of 7.24, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tetradecyl-7-azabicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 21292499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).