2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile

C17H26N3+ — CID 10154986

IUPAC2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile
SMILESN#CC[n+]1cc(C2CCCCC2)n(C2CCCCC2)c1
InChIInChI=1S/C17H26N3/c18-11-12-19-13-17(15-7-3-1-4-8-15)20(14-19)16-9-5-2-6-10-16/h13-16H,1-10,12H2/q+1
InChIKeyPASPTYICNGPNLR-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.85
Rot. Bonds3

About 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile

2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile (PubChem CID 10154986) has the molecular formula C17H26N3+ and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile
PubChem CID10154986
Molecular FormulaC17H26N3+
Molecular Weight272.42 g/mol
Exact Mass272.21
IUPAC Name2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile
SMILESN#CC[n+]1cc(C2CCCCC2)n(C2CCCCC2)c1
InChIInChI=1S/C17H26N3/c18-11-12-19-13-17(15-7-3-1-4-8-15)20(14-19)16-9-5-2-6-10-16/h13-16H,1-10,12H2/q+1
InChIKeyPASPTYICNGPNLR-UHFFFAOYSA-N
XLogP3.85
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile?
The IUPAC name of 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile (CID 10154986) is 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile?
The canonical SMILES for 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile is N#CC[n+]1cc(C2CCCCC2)n(C2CCCCC2)c1.
What is the InChIKey of 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile?
The InChIKey is PASPTYICNGPNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N3/c18-11-12-19-13-17(15-7-3-1-4-8-15)20(14-19)16-9-5-2-6-10-16/h13-16H,1-10,12H2/q+1.
What are the key properties of 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile?
2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile has a molecular weight of 272.42 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile is sourced from PubChem (CID 10154986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).