1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine

C28H46N2 — CID 141314784

IUPAC1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine
SMILESCCCCCCCCN1C=CC(C=CC2=CCN(CCCCCCCC)C=C2)=CC1
InChIInChI=1S/C28H46N2/c1-3-5-7-9-11-13-21-29-23-17-27(18-24-29)15-16-28-19-25-30(26-20-28)22-14-12-10-8-6-4-2/h15-20,23,25H,3-14,21-22,24,26H2,1-2H3
InChIKeyISPCCYWVNLETIQ-UHFFFAOYSA-N
MW410.69 g/mol
LogP7.78
Rot. Bonds16

About 1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine

1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine (PubChem CID 141314784) has the molecular formula C28H46N2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine.

Molecular Properties

Compound Name1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine
PubChem CID141314784
Molecular FormulaC28H46N2
Molecular Weight410.69 g/mol
Exact Mass410.37
IUPAC Name1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine
SMILESCCCCCCCCN1C=CC(C=CC2=CCN(CCCCCCCC)C=C2)=CC1
InChIInChI=1S/C28H46N2/c1-3-5-7-9-11-13-21-29-23-17-27(18-24-29)15-16-28-19-25-30(26-20-28)22-14-12-10-8-6-4-2/h15-20,23,25H,3-14,21-22,24,26H2,1-2H3
InChIKeyISPCCYWVNLETIQ-UHFFFAOYSA-N
XLogP7.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine 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 1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine?
The IUPAC name of 1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine (CID 141314784) is 1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine.
What is the SMILES notation for 1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine?
The canonical SMILES for 1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine is CCCCCCCCN1C=CC(C=CC2=CCN(CCCCCCCC)C=C2)=CC1.
What is the InChIKey of 1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine?
The InChIKey is ISPCCYWVNLETIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2/c1-3-5-7-9-11-13-21-29-23-17-27(18-24-29)15-16-28-19-25-30(26-20-28)22-14-12-10-8-6-4-2/h15-20,23,25H,3-14,21-22,24,26H2,1-2H3.
What are the key properties of 1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine?
1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine has a molecular weight of 410.69 g/mol, XLogP of 7.78, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-[2-(1-octyl-2H-pyridin-4-yl)ethenyl]-2H-pyridine is sourced from PubChem (CID 141314784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).