5,6-didodecylpyrazine-2,3-dicarbonitrile

C30H50N4 — CID 19989385

IUPAC5,6-didodecylpyrazine-2,3-dicarbonitrile
SMILESCCCCCCCCCCCCc1nc(C#N)c(C#N)nc1CCCCCCCCCCCC
InChIInChI=1S/C30H50N4/c1-3-5-7-9-11-13-15-17-19-21-23-27-28(34-30(26-32)29(25-31)33-27)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyXVOZSLOILKVZLO-UHFFFAOYSA-N
MW466.76 g/mol
LogP9.15
Rot. Bonds22

About 5,6-didodecylpyrazine-2,3-dicarbonitrile

5,6-didodecylpyrazine-2,3-dicarbonitrile (PubChem CID 19989385) has the molecular formula C30H50N4 and a molecular weight of 466.76 g/mol. Its IUPAC name is 5,6-didodecylpyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name5,6-didodecylpyrazine-2,3-dicarbonitrile
PubChem CID19989385
Molecular FormulaC30H50N4
Molecular Weight466.76 g/mol
Exact Mass466.40
IUPAC Name5,6-didodecylpyrazine-2,3-dicarbonitrile
SMILESCCCCCCCCCCCCc1nc(C#N)c(C#N)nc1CCCCCCCCCCCC
InChIInChI=1S/C30H50N4/c1-3-5-7-9-11-13-15-17-19-21-23-27-28(34-30(26-32)29(25-31)33-27)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChIKeyXVOZSLOILKVZLO-UHFFFAOYSA-N
XLogP9.15
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.76
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5,6-didodecylpyrazine-2,3-dicarbonitrile?
The IUPAC name of 5,6-didodecylpyrazine-2,3-dicarbonitrile (CID 19989385) is 5,6-didodecylpyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 5,6-didodecylpyrazine-2,3-dicarbonitrile?
The canonical SMILES for 5,6-didodecylpyrazine-2,3-dicarbonitrile is CCCCCCCCCCCCc1nc(C#N)c(C#N)nc1CCCCCCCCCCCC.
What is the InChIKey of 5,6-didodecylpyrazine-2,3-dicarbonitrile?
The InChIKey is XVOZSLOILKVZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4/c1-3-5-7-9-11-13-15-17-19-21-23-27-28(34-30(26-32)29(25-31)33-27)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3.
What are the key properties of 5,6-didodecylpyrazine-2,3-dicarbonitrile?
5,6-didodecylpyrazine-2,3-dicarbonitrile has a molecular weight of 466.76 g/mol, XLogP of 9.15, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-didodecylpyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 19989385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).