1-butyl-3-methylimidazol-3-ium;urea;chloride

C9H19ClN4O — CID 174948726

IUPAC1-butyl-3-methylimidazol-3-ium;urea;chloride
SMILESCCCCn1cc[n+](C)c1.NC(N)=O.[Cl-]
InChIInChI=1S/C8H15N2.CH4N2O.ClH/c1-3-4-5-10-7-6-9(2)8-10;2-1(3)4;/h6-8H,3-5H2,1-2H3;(H4,2,3,4);1H/q+1;;/p-1
InChIKeyVOOVSFOATBJHTN-UHFFFAOYSA-M
MW234.73 g/mol
LogP-2.86
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium;urea;chloride

1-butyl-3-methylimidazol-3-ium;urea;chloride (PubChem CID 174948726) has the molecular formula C9H19ClN4O and a molecular weight of 234.73 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;urea;chloride.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;urea;chloride
PubChem CID174948726
Molecular FormulaC9H19ClN4O
Molecular Weight234.73 g/mol
Exact Mass234.12
IUPAC Name1-butyl-3-methylimidazol-3-ium;urea;chloride
SMILESCCCCn1cc[n+](C)c1.NC(N)=O.[Cl-]
InChIInChI=1S/C8H15N2.CH4N2O.ClH/c1-3-4-5-10-7-6-9(2)8-10;2-1(3)4;/h6-8H,3-5H2,1-2H3;(H4,2,3,4);1H/q+1;;/p-1
InChIKeyVOOVSFOATBJHTN-UHFFFAOYSA-M
XLogP-2.86
TPSA77.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 5-2.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-methyl-3-[15-(3-methylimidazol-3-ium-1-yl)pentadecyl]imidazol-1-ium dichloride
CID 71525194
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;urea;chloride?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;urea;chloride (CID 174948726) is 1-butyl-3-methylimidazol-3-ium;urea;chloride.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;urea;chloride?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;urea;chloride is CCCCn1cc[n+](C)c1.NC(N)=O.[Cl-].
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;urea;chloride?
The InChIKey is VOOVSFOATBJHTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.CH4N2O.ClH/c1-3-4-5-10-7-6-9(2)8-10;2-1(3)4;/h6-8H,3-5H2,1-2H3;(H4,2,3,4);1H/q+1;;/p-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;urea;chloride?
1-butyl-3-methylimidazol-3-ium;urea;chloride has a molecular weight of 234.73 g/mol, XLogP of -2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;urea;chloride is sourced from PubChem (CID 174948726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).