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

C17H30N3+ — CID 18786239

IUPAC2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile
SMILESCCCCCCCCCCCC1=NC=C[NH+]1C(C)C#N
InChIInChI=1S/C17H29N3/c1-3-4-5-6-7-8-9-10-11-12-17-19-13-14-20(17)16(2)15-18/h13-14,16H,3-12H2,1-2H3/p+1
InChIKeyPJGMVHVKKXYDAI-UHFFFAOYSA-O
MW276.45 g/mol
LogP3.59
Rot. Bonds11

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

2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile (PubChem CID 18786239) has the molecular formula C17H30N3+ and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile
PubChem CID18786239
Molecular FormulaC17H30N3+
Molecular Weight276.45 g/mol
Exact Mass276.24
IUPAC Name2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile
SMILESCCCCCCCCCCCC1=NC=C[NH+]1C(C)C#N
InChIInChI=1S/C17H29N3/c1-3-4-5-6-7-8-9-10-11-12-17-19-13-14-20(17)16(2)15-18/h13-14,16H,3-12H2,1-2H3/p+1
InChIKeyPJGMVHVKKXYDAI-UHFFFAOYSA-O
XLogP3.59
TPSA40.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-octyl-1H-imidazol-1-ium chloride
CID 66602370
2-methyl-1-tetradecyl-1H-imidazol-1-ium chloride
CID 68449352
1-decyl-2-dodecyl-1H-imidazol-1-ium bromide
CID 70456762
1-dodecyl-2-methyl-1H-imidazol-1-ium bromide
CID 70605813
1-dodecyl-2-ethyl-1H-imidazol-1-ium chloride
CID 140597925
1-ethyl-2-octyl-1H-imidazol-1-ium iodide
CID 140656950
1-ethyl-2-hexyl-1H-imidazol-1-ium iodide
CID 140656952
1-dodecyl-2-undecyl-1H-imidazol-1-ium chloride
CID 140831868
1,2-dipentyl-1H-imidazol-1-ium
CID 148243786
1-icosyl-2-methyl-1H-imidazol-1-ium
CID 154061728
1,2-dioctyl-1H-imidazol-1-ium iodide
CID 160235458

Frequently Asked Questions

What is the IUPAC name of 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile?
The IUPAC name of 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile (CID 18786239) is 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile.
What is the SMILES notation for 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile?
The canonical SMILES for 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile is CCCCCCCCCCCC1=NC=C[NH+]1C(C)C#N.
What is the InChIKey of 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile?
The InChIKey is PJGMVHVKKXYDAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29N3/c1-3-4-5-6-7-8-9-10-11-12-17-19-13-14-20(17)16(2)15-18/h13-14,16H,3-12H2,1-2H3/p+1.
What are the key properties of 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile?
2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile has a molecular weight of 276.45 g/mol, XLogP of 3.59, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile is sourced from PubChem (CID 18786239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).