2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol

C9H19N2O+ — CID 134851305

IUPAC2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol
SMILESCCCC[N+]1=CN(CCO)CC1
InChIInChI=1S/C9H19N2O/c1-2-3-4-10-5-6-11(9-10)7-8-12/h9,12H,2-8H2,1H3/q+1
InChIKeyLAYALRWAFOULFG-UHFFFAOYSA-N
MW171.26 g/mol
LogP0.14
Rot. Bonds5

About 2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol

2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol (PubChem CID 134851305) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is 2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol.

Molecular Properties

Compound Name2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol
PubChem CID134851305
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Name2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol
SMILESCCCC[N+]1=CN(CCO)CC1
InChIInChI=1S/C9H19N2O/c1-2-3-4-10-5-6-11(9-10)7-8-12/h9,12H,2-8H2,1H3/q+1
InChIKeyLAYALRWAFOULFG-UHFFFAOYSA-N
XLogP0.14
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.14
H-Bond Donors ≤ 51
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-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol?
The IUPAC name of 2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol (CID 134851305) is 2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol.
What is the SMILES notation for 2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol?
The canonical SMILES for 2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol is CCCC[N+]1=CN(CCO)CC1.
What is the InChIKey of 2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol?
The InChIKey is LAYALRWAFOULFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2O/c1-2-3-4-10-5-6-11(9-10)7-8-12/h9,12H,2-8H2,1H3/q+1.
What are the key properties of 2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol?
2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol has a molecular weight of 171.26 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol is sourced from PubChem (CID 134851305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).