1-butyl-3-methylimidazol-3-ium;tetrahydrate

C8H23N2O4+ — CID 175081123

IUPAC1-butyl-3-methylimidazol-3-ium;tetrahydrate
SMILESCCCCn1cc[n+](C)c1.O.O.O.O
InChIInChI=1S/C8H15N2.4H2O/c1-3-4-5-10-7-6-9(2)8-10;;;;/h6-8H,3-5H2,1-2H3;4*1H2/q+1;;;;
InChIKeyNEQIQJREFGDDRB-UHFFFAOYSA-N
MW211.28 g/mol
LogP-2.19
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium;tetrahydrate

1-butyl-3-methylimidazol-3-ium;tetrahydrate (PubChem CID 175081123) has the molecular formula C8H23N2O4+ and a molecular weight of 211.28 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;tetrahydrate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;tetrahydrate
PubChem CID175081123
Molecular FormulaC8H23N2O4+
Molecular Weight211.28 g/mol
Exact Mass211.17
IUPAC Name1-butyl-3-methylimidazol-3-ium;tetrahydrate
SMILESCCCCn1cc[n+](C)c1.O.O.O.O
InChIInChI=1S/C8H15N2.4H2O/c1-3-4-5-10-7-6-9(2)8-10;;;;/h6-8H,3-5H2,1-2H3;4*1H2/q+1;;;;
InChIKeyNEQIQJREFGDDRB-UHFFFAOYSA-N
XLogP-2.19
TPSA134.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide
CID 87139209
1-butyl-3-methylimidazol-3-ium;dihydrogen phosphite
CID 87096076
1-butyl-3-methylimidazol-3-ium;ethanol;hexafluorophosphate
CID 175105794

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;tetrahydrate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;tetrahydrate (CID 175081123) is 1-butyl-3-methylimidazol-3-ium;tetrahydrate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;tetrahydrate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;tetrahydrate is CCCCn1cc[n+](C)c1.O.O.O.O.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;tetrahydrate?
The InChIKey is NEQIQJREFGDDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2.4H2O/c1-3-4-5-10-7-6-9(2)8-10;;;;/h6-8H,3-5H2,1-2H3;4*1H2/q+1;;;;.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;tetrahydrate?
1-butyl-3-methylimidazol-3-ium;tetrahydrate has a molecular weight of 211.28 g/mol, XLogP of -2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;tetrahydrate is sourced from PubChem (CID 175081123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).