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

C17H26BrN3 — CID 10154985

IUPAC2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide
SMILESN#CC[n+]1cc(C2CCCCC2)n(C2CCCCC2)c1.[Br-]
InChIInChI=1S/C17H26N3.BrH/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;1H/q+1;/p-1
InChIKeyGZQIZDWOQJGUCT-UHFFFAOYSA-M
MW352.32 g/mol
LogP0.86
Rot. Bonds3

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

2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide (PubChem CID 10154985) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide.

Molecular Properties

Compound Name2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide
PubChem CID10154985
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide
SMILESN#CC[n+]1cc(C2CCCCC2)n(C2CCCCC2)c1.[Br-]
InChIInChI=1S/C17H26N3.BrH/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;1H/q+1;/p-1
InChIKeyGZQIZDWOQJGUCT-UHFFFAOYSA-M
XLogP0.86
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 50.86
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 bromide?
The IUPAC name of 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide (CID 10154985) is 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide.
What is the SMILES notation for 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide?
The canonical SMILES for 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide is N#CC[n+]1cc(C2CCCCC2)n(C2CCCCC2)c1.[Br-].
What is the InChIKey of 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide?
The InChIKey is GZQIZDWOQJGUCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26N3.BrH/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;1H/q+1;/p-1.
What are the key properties of 2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide?
2-(3,4-dicyclohexylimidazol-1-ium-1-yl)acetonitrile bromide has a molecular weight of 352.32 g/mol, XLogP of 0.86, 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 bromide is sourced from PubChem (CID 10154985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).