2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile

C15H17N4+ — CID 139736232

IUPAC2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile
SMILESN#CC(C#N)=C(C[n+]1ccncc1)C1CCCCC1
InChIInChI=1S/C15H17N4/c16-10-14(11-17)15(13-4-2-1-3-5-13)12-19-8-6-18-7-9-19/h6-9,13H,1-5,12H2/q+1
InChIKeyOWDJYQAJFXJPKS-UHFFFAOYSA-N
MW253.33 g/mol
LogP2.29
Rot. Bonds3

About 2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile

2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile (PubChem CID 139736232) has the molecular formula C15H17N4+ and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile
PubChem CID139736232
Molecular FormulaC15H17N4+
Molecular Weight253.33 g/mol
Exact Mass253.14
IUPAC Name2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile
SMILESN#CC(C#N)=C(C[n+]1ccncc1)C1CCCCC1
InChIInChI=1S/C15H17N4/c16-10-14(11-17)15(13-4-2-1-3-5-13)12-19-8-6-18-7-9-19/h6-9,13H,1-5,12H2/q+1
InChIKeyOWDJYQAJFXJPKS-UHFFFAOYSA-N
XLogP2.29
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile?
The IUPAC name of 2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile (CID 139736232) is 2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile.
What is the SMILES notation for 2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile?
The canonical SMILES for 2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile is N#CC(C#N)=C(C[n+]1ccncc1)C1CCCCC1.
What is the InChIKey of 2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile?
The InChIKey is OWDJYQAJFXJPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N4/c16-10-14(11-17)15(13-4-2-1-3-5-13)12-19-8-6-18-7-9-19/h6-9,13H,1-5,12H2/q+1.
What are the key properties of 2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile?
2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile has a molecular weight of 253.33 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile is sourced from PubChem (CID 139736232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).