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

C30H51N5O2 — CID 71400394

IUPAC2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile
SMILESCCCCCCCCCCCCOc1nc(OCCCCCCCCCCCC)nc(C(C#N)C#N)n1
InChIInChI=1S/C30H51N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-36-29-33-28(27(25-31)26-32)34-30(35-29)37-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-24H2,1-2H3
InChIKeyNGNKEXYWHJQXTK-UHFFFAOYSA-N
MW513.77 g/mol
LogP8.60
Rot. Bonds25

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

2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile (PubChem CID 71400394) has the molecular formula C30H51N5O2 and a molecular weight of 513.77 g/mol. Its IUPAC name is 2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile.

Molecular Properties

Compound Name2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile
PubChem CID71400394
Molecular FormulaC30H51N5O2
Molecular Weight513.77 g/mol
Exact Mass513.40
IUPAC Name2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile
SMILESCCCCCCCCCCCCOc1nc(OCCCCCCCCCCCC)nc(C(C#N)C#N)n1
InChIInChI=1S/C30H51N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-36-29-33-28(27(25-31)26-32)34-30(35-29)37-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-24H2,1-2H3
InChIKeyNGNKEXYWHJQXTK-UHFFFAOYSA-N
XLogP8.60
TPSA104.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.77
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile?
The IUPAC name of 2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile (CID 71400394) is 2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile.
What is the SMILES notation for 2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile?
The canonical SMILES for 2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile is CCCCCCCCCCCCOc1nc(OCCCCCCCCCCCC)nc(C(C#N)C#N)n1.
What is the InChIKey of 2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile?
The InChIKey is NGNKEXYWHJQXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N5O2/c1-3-5-7-9-11-13-15-17-19-21-23-36-29-33-28(27(25-31)26-32)34-30(35-29)37-24-22-20-18-16-14-12-10-8-6-4-2/h27H,3-24H2,1-2H3.
What are the key properties of 2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile?
2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile has a molecular weight of 513.77 g/mol, XLogP of 8.60, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-didodecoxy-1,3,5-triazin-2-yl)propanedinitrile is sourced from PubChem (CID 71400394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).