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

C9H19BrN2O — CID 71406276

IUPAC2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide
SMILESCCCC[NH+]1C=CN(CCO)C1.[Br-]
InChIInChI=1S/C9H18N2O.BrH/c1-2-3-4-10-5-6-11(9-10)7-8-12;/h5-6,12H,2-4,7-9H2,1H3;1H
InChIKeySQVKHYTZBPTYBA-UHFFFAOYSA-N
MW251.17 g/mol
LogP-3.59
Rot. Bonds5

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

2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide (PubChem CID 71406276) has the molecular formula C9H19BrN2O and a molecular weight of 251.17 g/mol. Its IUPAC name is 2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide.

Molecular Properties

Compound Name2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide
PubChem CID71406276
Molecular FormulaC9H19BrN2O
Molecular Weight251.17 g/mol
Exact Mass250.07
IUPAC Name2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide
SMILESCCCC[NH+]1C=CN(CCO)C1.[Br-]
InChIInChI=1S/C9H18N2O.BrH/c1-2-3-4-10-5-6-11(9-10)7-8-12;/h5-6,12H,2-4,7-9H2,1H3;1H
InChIKeySQVKHYTZBPTYBA-UHFFFAOYSA-N
XLogP-3.59
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 5-3.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide?
The IUPAC name of 2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide (CID 71406276) is 2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide.
What is the SMILES notation for 2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide?
The canonical SMILES for 2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide is CCCC[NH+]1C=CN(CCO)C1.[Br-].
What is the InChIKey of 2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide?
The InChIKey is SQVKHYTZBPTYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.BrH/c1-2-3-4-10-5-6-11(9-10)7-8-12;/h5-6,12H,2-4,7-9H2,1H3;1H.
What are the key properties of 2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide?
2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide has a molecular weight of 251.17 g/mol, XLogP of -3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-1,2-dihydroimidazol-1-ium-3-yl)ethanol bromide is sourced from PubChem (CID 71406276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).