2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile

C16H21N3 — CID 122208818

IUPAC2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
SMILESCCCCCCN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C16H21N3/c1-4-5-6-7-8-19-13(2)9-15(10-14(19)3)16(11-17)12-18/h9-10H,4-8H2,1-3H3
InChIKeyHEGZSKYOQVKCTD-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.03
Rot. Bonds5

About 2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile

2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile (PubChem CID 122208818) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
PubChem CID122208818
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
SMILESCCCCCCN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C16H21N3/c1-4-5-6-7-8-19-13(2)9-15(10-14(19)3)16(11-17)12-18/h9-10H,4-8H2,1-3H3
InChIKeyHEGZSKYOQVKCTD-UHFFFAOYSA-N
XLogP4.03
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile 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 2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The IUPAC name of 2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile (CID 122208818) is 2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile.
What is the SMILES notation for 2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The canonical SMILES for 2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile is CCCCCCN1C(C)=CC(=C(C#N)C#N)C=C1C.
What is the InChIKey of 2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The InChIKey is HEGZSKYOQVKCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-4-5-6-7-8-19-13(2)9-15(10-14(19)3)16(11-17)12-18/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile has a molecular weight of 255.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile is sourced from PubChem (CID 122208818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).