2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile

C15H19N4+ — CID 139736629

IUPAC2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile
SMILESCCCCCCC(C[n+]1ccncc1)=C(C#N)C#N
InChIInChI=1S/C15H19N4/c1-2-3-4-5-6-14(15(11-16)12-17)13-19-9-7-18-8-10-19/h7-10H,2-6,13H2,1H3/q+1
InChIKeyYSMBMIVUPODDBU-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.68
Rot. Bonds7

About 2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile

2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile (PubChem CID 139736629) has the molecular formula C15H19N4+ and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile
PubChem CID139736629
Molecular FormulaC15H19N4+
Molecular Weight255.34 g/mol
Exact Mass255.16
IUPAC Name2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile
SMILESCCCCCCC(C[n+]1ccncc1)=C(C#N)C#N
InChIInChI=1S/C15H19N4/c1-2-3-4-5-6-14(15(11-16)12-17)13-19-9-7-18-8-10-19/h7-10H,2-6,13H2,1H3/q+1
InChIKeyYSMBMIVUPODDBU-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.68
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(dicyanomethylidene)octyl-dimethylsulfanium
CID 139727733
9,10-dioctyloctadec-9-ene
CID 10814462
5,6-dibutyltetradec-5-ene
CID 19866346
henicosanoyl cyanide
CID 54273514
bis(dodecanoic acid);pyrazine
CID 139195059
2-methylidenehexadecanenitrile
CID 15496090
heptanimidoyl cyanide
CID 155128085
octadecanoic acid;pyridine
CID 67593140
2-(2-pyrazin-1-ium-1-ylethylidene)propanedinitrile
CID 139737340
3-oxo-2-pyridin-4-yloctanenitrile
CID 80525354
1-(4-phenacylpyrazin-4-ium-2-yl)octadecan-1-one
CID 139735345
4-tetracos-1-en-2-ylpyridine
CID 69120272

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile (CID 139736629) is 2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile is CCCCCCC(C[n+]1ccncc1)=C(C#N)C#N.
What is the InChIKey of 2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile?
The InChIKey is YSMBMIVUPODDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N4/c1-2-3-4-5-6-14(15(11-16)12-17)13-19-9-7-18-8-10-19/h7-10H,2-6,13H2,1H3/q+1.
What are the key properties of 2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile?
2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile has a molecular weight of 255.34 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile is sourced from PubChem (CID 139736629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).