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

C27H43N4+ — CID 139736969

IUPAC2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile
SMILESCCCCCCCCCCCCCCCCCCC(C[n+]1ccncc1)=C(C#N)C#N
InChIInChI=1S/C27H43N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27(23-28)24-29)25-31-21-19-30-20-22-31/h19-22H,2-18,25H2,1H3/q+1
InChIKeyGIPQVDPQZPAFLX-UHFFFAOYSA-N
MW423.67 g/mol
LogP7.36
Rot. Bonds19

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

2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile (PubChem CID 139736969) has the molecular formula C27H43N4+ and a molecular weight of 423.67 g/mol. Its IUPAC name is 2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile
PubChem CID139736969
Molecular FormulaC27H43N4+
Molecular Weight423.67 g/mol
Exact Mass423.35
IUPAC Name2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile
SMILESCCCCCCCCCCCCCCCCCCC(C[n+]1ccncc1)=C(C#N)C#N
InChIInChI=1S/C27H43N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27(23-28)24-29)25-31-21-19-30-20-22-31/h19-22H,2-18,25H2,1H3/q+1
InChIKeyGIPQVDPQZPAFLX-UHFFFAOYSA-N
XLogP7.36
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.67
LogP ≤ 57.36
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-(3,3-Dimethyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile
CID 139735995
2-(1-Cyclohexyl-2-pyrazin-1-ium-1-ylethylidene)propanedinitrile
CID 139736232
2-(1-Pyrazin-1-ium-1-yloctan-2-ylidene)propanedinitrile
CID 139736629
2-(3-Methyl-1-pyrazin-1-ium-1-ylbutan-2-ylidene)propanedinitrile
CID 139737845

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile?
The IUPAC name of 2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile (CID 139736969) is 2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile is CCCCCCCCCCCCCCCCCCC(C[n+]1ccncc1)=C(C#N)C#N.
What is the InChIKey of 2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile?
The InChIKey is GIPQVDPQZPAFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(27(23-28)24-29)25-31-21-19-30-20-22-31/h19-22H,2-18,25H2,1H3/q+1.
What are the key properties of 2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile?
2-(1-pyrazin-1-ium-1-ylicosan-2-ylidene)propanedinitrile has a molecular weight of 423.67 g/mol, XLogP of 7.36, 19 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-ylicosan-2-ylidene)propanedinitrile is sourced from PubChem (CID 139736969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).