4-decylbicyclo[2.2.1]hept-5-en-2-imine

C17H29N — CID 174629056

IUPAC4-decylbicyclo[2.2.1]hept-5-en-2-imine
SMILES[H]/N=C1\CC2(CCCCCCCCCC)C=CC1C2
InChIInChI=1S/C17H29N/c1-2-3-4-5-6-7-8-9-11-17-12-10-15(13-17)16(18)14-17/h10,12,15,18H,2-9,11,13-14H2,1H3/b18-16+
InChIKeyCKMKLLQMKXSGAO-FBMGVBCBSA-N
MW247.43 g/mol
LogP5.50
Rot. Bonds9

About 4-decylbicyclo[2.2.1]hept-5-en-2-imine

4-decylbicyclo[2.2.1]hept-5-en-2-imine (PubChem CID 174629056) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 4-decylbicyclo[2.2.1]hept-5-en-2-imine.

Molecular Properties

Compound Name4-decylbicyclo[2.2.1]hept-5-en-2-imine
PubChem CID174629056
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name4-decylbicyclo[2.2.1]hept-5-en-2-imine
SMILES[H]/N=C1\CC2(CCCCCCCCCC)C=CC1C2
InChIInChI=1S/C17H29N/c1-2-3-4-5-6-7-8-9-11-17-12-10-15(13-17)16(18)14-17/h10,12,15,18H,2-9,11,13-14H2,1H3/b18-16+
InChIKeyCKMKLLQMKXSGAO-FBMGVBCBSA-N
XLogP5.50
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-decylbicyclo[2.2.1]hept-5-en-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-decylbicyclo[2.2.1]hept-5-en-2-imine?
The IUPAC name of 4-decylbicyclo[2.2.1]hept-5-en-2-imine (CID 174629056) is 4-decylbicyclo[2.2.1]hept-5-en-2-imine.
What is the SMILES notation for 4-decylbicyclo[2.2.1]hept-5-en-2-imine?
The canonical SMILES for 4-decylbicyclo[2.2.1]hept-5-en-2-imine is [H]/N=C1\CC2(CCCCCCCCCC)C=CC1C2.
What is the InChIKey of 4-decylbicyclo[2.2.1]hept-5-en-2-imine?
The InChIKey is CKMKLLQMKXSGAO-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H29N/c1-2-3-4-5-6-7-8-9-11-17-12-10-15(13-17)16(18)14-17/h10,12,15,18H,2-9,11,13-14H2,1H3/b18-16+.
What are the key properties of 4-decylbicyclo[2.2.1]hept-5-en-2-imine?
4-decylbicyclo[2.2.1]hept-5-en-2-imine has a molecular weight of 247.43 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decylbicyclo[2.2.1]hept-5-en-2-imine is sourced from PubChem (CID 174629056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).