2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile

C22H35N5O2 — CID 71400395

IUPAC2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile
SMILESCCCCCCCCOc1nc(OCCCCCCCC)nc(C(C#N)C#N)n1
InChIInChI=1S/C22H35N5O2/c1-3-5-7-9-11-13-15-28-21-25-20(19(17-23)18-24)26-22(27-21)29-16-14-12-10-8-6-4-2/h19H,3-16H2,1-2H3
InChIKeyVLTKFBAMRRKWLE-UHFFFAOYSA-N
MW401.56 g/mol
LogP5.48
Rot. Bonds17

About 2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile

2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile (PubChem CID 71400395) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is 2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile.

Molecular Properties

Compound Name2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile
PubChem CID71400395
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC Name2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile
SMILESCCCCCCCCOc1nc(OCCCCCCCC)nc(C(C#N)C#N)n1
InChIInChI=1S/C22H35N5O2/c1-3-5-7-9-11-13-15-28-21-25-20(19(17-23)18-24)26-22(27-21)29-16-14-12-10-8-6-4-2/h19H,3-16H2,1-2H3
InChIKeyVLTKFBAMRRKWLE-UHFFFAOYSA-N
XLogP5.48
TPSA104.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4,6-dioctoxy-1,3,5-triazin-2-yl)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-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile?
The IUPAC name of 2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile (CID 71400395) is 2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile.
What is the SMILES notation for 2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile?
The canonical SMILES for 2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile is CCCCCCCCOc1nc(OCCCCCCCC)nc(C(C#N)C#N)n1.
What is the InChIKey of 2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile?
The InChIKey is VLTKFBAMRRKWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-3-5-7-9-11-13-15-28-21-25-20(19(17-23)18-24)26-22(27-21)29-16-14-12-10-8-6-4-2/h19H,3-16H2,1-2H3.
What are the key properties of 2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile?
2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile has a molecular weight of 401.56 g/mol, XLogP of 5.48, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dioctoxy-1,3,5-triazin-2-yl)propanedinitrile is sourced from PubChem (CID 71400395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).