2-(2-undecyl-1H-imidazol-5-yl)propanenitrile

C34H58N6 — CID 161351780

IUPAC2-(2-undecyl-1H-imidazol-5-yl)propanenitrile
SMILESCCCCCCCCCCCc1ncc(C(C)C#N)[nH]1.CCCCCCCCCCCc1ncc(C(C)C#N)[nH]1
InChIInChI=1S/2C17H29N3/c2*1-3-4-5-6-7-8-9-10-11-12-17-19-14-16(20-17)15(2)13-18/h2*14-15H,3-12H2,1-2H3,(H,19,20)
InChIKeyVOACLYLADWHBAS-UHFFFAOYSA-N
MW550.88 g/mol
LogP10.22
Rot. Bonds22

About 2-(2-undecyl-1H-imidazol-5-yl)propanenitrile

2-(2-undecyl-1H-imidazol-5-yl)propanenitrile (PubChem CID 161351780) has the molecular formula C34H58N6 and a molecular weight of 550.88 g/mol. Its IUPAC name is 2-(2-undecyl-1H-imidazol-5-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-undecyl-1H-imidazol-5-yl)propanenitrile
PubChem CID161351780
Molecular FormulaC34H58N6
Molecular Weight550.88 g/mol
Exact Mass550.47
IUPAC Name2-(2-undecyl-1H-imidazol-5-yl)propanenitrile
SMILESCCCCCCCCCCCc1ncc(C(C)C#N)[nH]1.CCCCCCCCCCCc1ncc(C(C)C#N)[nH]1
InChIInChI=1S/2C17H29N3/c2*1-3-4-5-6-7-8-9-10-11-12-17-19-14-16(20-17)15(2)13-18/h2*14-15H,3-12H2,1-2H3,(H,19,20)
InChIKeyVOACLYLADWHBAS-UHFFFAOYSA-N
XLogP10.22
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.88
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-undecyl-1H-imidazol-5-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-octyl-1H-imidazole;hydrate
CID 172776370
2-(2-heptyl-5-methyl-1H-imidazol-4-yl)propanenitrile
CID 139791034
2-(2-decyl-5-ethyl-1H-imidazol-4-yl)propanenitrile
CID 139791027
N-[1-(2-heptadecyl-1H-imidazol-5-yl)ethyl]octadecanamide;hydrochloride
CID 141380528
2-(2-dodecyl-1H-imidazol-5-yl)ethanamine
CID 10731390
2-(2-heptadecyl-1H-imidazol-5-yl)ethanol
CID 10617878
3-(5-hexyl-1H-imidazol-2-yl)propan-1-amine
CID 175786027
acetic acid;2,5-dihexyl-1H-imidazole
CID 175376233
2-hexyl-5-methyl-1H-imidazole;sulfuric acid
CID 175268220
2-butyl-5-propyl-1H-imidazole
CID 68810469
2-pentyl-1H-imidazole-5-carbaldehyde;hydrochloride
CID 88919910
benzene-1,2,4-tricarboxylic acid;1-(2-undecyl-1H-imidazol-5-yl)ethanamine
CID 174884149

Frequently Asked Questions

What is the IUPAC name of 2-(2-undecyl-1H-imidazol-5-yl)propanenitrile?
The IUPAC name of 2-(2-undecyl-1H-imidazol-5-yl)propanenitrile (CID 161351780) is 2-(2-undecyl-1H-imidazol-5-yl)propanenitrile.
What is the SMILES notation for 2-(2-undecyl-1H-imidazol-5-yl)propanenitrile?
The canonical SMILES for 2-(2-undecyl-1H-imidazol-5-yl)propanenitrile is CCCCCCCCCCCc1ncc(C(C)C#N)[nH]1.CCCCCCCCCCCc1ncc(C(C)C#N)[nH]1.
What is the InChIKey of 2-(2-undecyl-1H-imidazol-5-yl)propanenitrile?
The InChIKey is VOACLYLADWHBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H29N3/c2*1-3-4-5-6-7-8-9-10-11-12-17-19-14-16(20-17)15(2)13-18/h2*14-15H,3-12H2,1-2H3,(H,19,20).
What are the key properties of 2-(2-undecyl-1H-imidazol-5-yl)propanenitrile?
2-(2-undecyl-1H-imidazol-5-yl)propanenitrile has a molecular weight of 550.88 g/mol, XLogP of 10.22, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-undecyl-1H-imidazol-5-yl)propanenitrile is sourced from PubChem (CID 161351780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).