2,3-dibutyl-1H-imidazol-3-ium hydroxide

C11H22N2O — CID 172851412

IUPAC2,3-dibutyl-1H-imidazol-3-ium hydroxide
SMILESCCCCc1[nH]cc[n+]1CCCC.[OH-]
InChIInChI=1S/C11H20N2.H2O/c1-3-5-7-11-12-8-10-13(11)9-6-4-2;/h8,10H,3-7,9H2,1-2H3;1H2
InChIKeyYCSUTFJWOQYRGS-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.27
Rot. Bonds6

About 2,3-dibutyl-1H-imidazol-3-ium hydroxide

2,3-dibutyl-1H-imidazol-3-ium hydroxide (PubChem CID 172851412) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 2,3-dibutyl-1H-imidazol-3-ium hydroxide.

Molecular Properties

Compound Name2,3-dibutyl-1H-imidazol-3-ium hydroxide
PubChem CID172851412
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name2,3-dibutyl-1H-imidazol-3-ium hydroxide
SMILESCCCCc1[nH]cc[n+]1CCCC.[OH-]
InChIInChI=1S/C11H20N2.H2O/c1-3-5-7-11-12-8-10-13(11)9-6-4-2;/h8,10H,3-7,9H2,1-2H3;1H2
InChIKeyYCSUTFJWOQYRGS-UHFFFAOYSA-N
XLogP2.27
TPSA49.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
3-butyl-2-[2-[2-[2-(3-butyl-1H-imidazol-3-ium-2-yl)ethoxy]ethoxy]ethyl]-1H-imidazol-3-ium
CID 175885635
3-(3-hexyl-1H-imidazol-3-ium-2-yl)propan-1-amine
CID 165177868
2-(10-methylundecyl)-3-nonadecyl-1H-imidazol-3-ium
CID 69390559
2-(8-methylnonyl)-3-pentadecyl-1H-imidazol-3-ium
CID 69388464
2-butyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1H-imidazol-3-ium
CID 89464488
3-octyl-2-(2,2,2-trifluoroethyl)-1H-imidazol-3-ium
CID 69095147
3-benzyl-2-tridecyl-1H-imidazol-3-ium
CID 69390813
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
2-butyl-3-ethenyl-1H-imidazol-3-ium chloride
CID 141499628
bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine
CID 68719517

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutyl-1H-imidazol-3-ium hydroxide?
The IUPAC name of 2,3-dibutyl-1H-imidazol-3-ium hydroxide (CID 172851412) is 2,3-dibutyl-1H-imidazol-3-ium hydroxide.
What is the SMILES notation for 2,3-dibutyl-1H-imidazol-3-ium hydroxide?
The canonical SMILES for 2,3-dibutyl-1H-imidazol-3-ium hydroxide is CCCCc1[nH]cc[n+]1CCCC.[OH-].
What is the InChIKey of 2,3-dibutyl-1H-imidazol-3-ium hydroxide?
The InChIKey is YCSUTFJWOQYRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2.H2O/c1-3-5-7-11-12-8-10-13(11)9-6-4-2;/h8,10H,3-7,9H2,1-2H3;1H2.
What are the key properties of 2,3-dibutyl-1H-imidazol-3-ium hydroxide?
2,3-dibutyl-1H-imidazol-3-ium hydroxide has a molecular weight of 198.31 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutyl-1H-imidazol-3-ium hydroxide is sourced from PubChem (CID 172851412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).