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

C22H33N3 — CID 16737491

IUPAC2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
SMILESCCCCCCCCCCCCN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C22H33N3/c1-4-5-6-7-8-9-10-11-12-13-14-25-19(2)15-21(16-20(25)3)22(17-23)18-24/h15-16H,4-14H2,1-3H3
InChIKeyRAJYFCVQFDEAKR-UHFFFAOYSA-N
MW339.53 g/mol
LogP6.37
Rot. Bonds11

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

2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile (PubChem CID 16737491) has the molecular formula C22H33N3 and a molecular weight of 339.53 g/mol. Its IUPAC name is 2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
PubChem CID16737491
Molecular FormulaC22H33N3
Molecular Weight339.53 g/mol
Exact Mass339.27
IUPAC Name2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile
SMILESCCCCCCCCCCCCN1C(C)=CC(=C(C#N)C#N)C=C1C
InChIInChI=1S/C22H33N3/c1-4-5-6-7-8-9-10-11-12-13-14-25-19(2)15-21(16-20(25)3)22(17-23)18-24/h15-16H,4-14H2,1-3H3
InChIKeyRAJYFCVQFDEAKR-UHFFFAOYSA-N
XLogP6.37
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.53
LogP ≤ 56.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The IUPAC name of 2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile (CID 16737491) is 2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile.
What is the SMILES notation for 2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The canonical SMILES for 2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile is CCCCCCCCCCCCN1C(C)=CC(=C(C#N)C#N)C=C1C.
What is the InChIKey of 2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
The InChIKey is RAJYFCVQFDEAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3/c1-4-5-6-7-8-9-10-11-12-13-14-25-19(2)15-21(16-20(25)3)22(17-23)18-24/h15-16H,4-14H2,1-3H3.
What are the key properties of 2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile?
2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile has a molecular weight of 339.53 g/mol, XLogP of 6.37, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dodecyl-2,6-dimethyl-4-pyridinylidene)propanedinitrile is sourced from PubChem (CID 16737491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).