2-tetradecan-3-ylimidazole-1-carbonitrile

C18H31N3 — CID 174739224

IUPAC2-tetradecan-3-ylimidazole-1-carbonitrile
SMILESCCCCCCCCCCCC(CC)c1nccn1C#N
InChIInChI=1S/C18H31N3/c1-3-5-6-7-8-9-10-11-12-13-17(4-2)18-20-14-15-21(18)16-19/h14-15,17H,3-13H2,1-2H3
InChIKeyPRCFWYMWTNTEFC-UHFFFAOYSA-N
MW289.47 g/mol
LogP5.63
Rot. Bonds12

About 2-tetradecan-3-ylimidazole-1-carbonitrile

2-tetradecan-3-ylimidazole-1-carbonitrile (PubChem CID 174739224) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-tetradecan-3-ylimidazole-1-carbonitrile.

Molecular Properties

Compound Name2-tetradecan-3-ylimidazole-1-carbonitrile
PubChem CID174739224
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name2-tetradecan-3-ylimidazole-1-carbonitrile
SMILESCCCCCCCCCCCC(CC)c1nccn1C#N
InChIInChI=1S/C18H31N3/c1-3-5-6-7-8-9-10-11-12-13-17(4-2)18-20-14-15-21(18)16-19/h14-15,17H,3-13H2,1-2H3
InChIKeyPRCFWYMWTNTEFC-UHFFFAOYSA-N
XLogP5.63
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-nonan-3-ylimidazole
CID 138628571
1-propan-2-yl-2-tridecan-3-ylimidazole
CID 69408158
1-pentadecan-2-yl-2-undecan-3-ylimidazole
CID 69406601
2-hexan-3-yl-1-tridecan-2-ylimidazole
CID 69407860
1-heptadecan-2-yl-2-hexan-3-ylimidazole
CID 69408677
2-heptacosan-9-yl-1-propan-2-ylimidazole
CID 69405884
2-decan-5-yl-1-methylimidazole
CID 135217087
2-henicosan-6-yl-1-nonadecan-2-ylimidazole
CID 69406536
2-nonacosan-15-yl-1-octan-2-ylimidazole
CID 69409721
1-octadecan-2-yl-2-pentacosan-13-ylimidazole
CID 69406789
2-nonacosan-12-yl-1-octadecan-2-ylimidazole
CID 69409675
1-hexadecan-2-yl-2-pentacosan-10-ylimidazole
CID 69408468

Frequently Asked Questions

What is the IUPAC name of 2-tetradecan-3-ylimidazole-1-carbonitrile?
The IUPAC name of 2-tetradecan-3-ylimidazole-1-carbonitrile (CID 174739224) is 2-tetradecan-3-ylimidazole-1-carbonitrile.
What is the SMILES notation for 2-tetradecan-3-ylimidazole-1-carbonitrile?
The canonical SMILES for 2-tetradecan-3-ylimidazole-1-carbonitrile is CCCCCCCCCCCC(CC)c1nccn1C#N.
What is the InChIKey of 2-tetradecan-3-ylimidazole-1-carbonitrile?
The InChIKey is PRCFWYMWTNTEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-3-5-6-7-8-9-10-11-12-13-17(4-2)18-20-14-15-21(18)16-19/h14-15,17H,3-13H2,1-2H3.
What are the key properties of 2-tetradecan-3-ylimidazole-1-carbonitrile?
2-tetradecan-3-ylimidazole-1-carbonitrile has a molecular weight of 289.47 g/mol, XLogP of 5.63, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecan-3-ylimidazole-1-carbonitrile is sourced from PubChem (CID 174739224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).