3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one

C11H21N2O+ — CID 91296497

IUPAC3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one
SMILESCCC(C)[N+]1(C(C)CC)C=CNC1=O
InChIInChI=1S/C11H20N2O/c1-5-9(3)13(10(4)6-2)8-7-12-11(13)14/h7-10H,5-6H2,1-4H3/p+1
InChIKeyJUNKJAUFNIUHLI-UHFFFAOYSA-O
MW197.30 g/mol
LogP2.59
Rot. Bonds4

About 3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one

3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one (PubChem CID 91296497) has the molecular formula C11H21N2O+ and a molecular weight of 197.30 g/mol. Its IUPAC name is 3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one.

Molecular Properties

Compound Name3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one
PubChem CID91296497
Molecular FormulaC11H21N2O+
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one
SMILESCCC(C)[N+]1(C(C)CC)C=CNC1=O
InChIInChI=1S/C11H20N2O/c1-5-9(3)13(10(4)6-2)8-7-12-11(13)14/h7-10H,5-6H2,1-4H3/p+1
InChIKeyJUNKJAUFNIUHLI-UHFFFAOYSA-O
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2H-Imidazol-2-one, 1-(1,1-dimethylethyl)-1,3-dihydro-
CID 3613300
1-Butyl-5-methyl-2-imidazolone
CID 26434
3-(4,4,4-trifluorobutan-2-yl)-1H-imidazol-2-one
CID 105928736
3-(3,3-difluorobutan-2-yl)-1H-imidazol-2-one
CID 130848376
4-tert-butyl-3-propan-2-yl-1H-imidazol-2-one
CID 10583589
1-propyl-1,3-dihydro-2H-imidazol-2-one
CID 15242001
3-butyl-1H-imidazol-2-one
CID 15242003
3-pentan-2-yl-1H-imidazol-2-one
CID 20469963
1-Isopropyl-1,3-dihydro-2H-imidazol-2-one
CID 21037405
1-Ethenyl-1-pentan-2-ylurea
CID 22112098
1-Propan-2-yl-3-propylimidazol-2-one
CID 23555511
1,3-Dipropyl-4-(propylamino)imidazol-2-one
CID 53703800

Frequently Asked Questions

What is the IUPAC name of 3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one?
The IUPAC name of 3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one (CID 91296497) is 3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one.
What is the SMILES notation for 3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one?
The canonical SMILES for 3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one is CCC(C)[N+]1(C(C)CC)C=CNC1=O.
What is the InChIKey of 3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one?
The InChIKey is JUNKJAUFNIUHLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H20N2O/c1-5-9(3)13(10(4)6-2)8-7-12-11(13)14/h7-10H,5-6H2,1-4H3/p+1.
What are the key properties of 3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one?
3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one has a molecular weight of 197.30 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(butan-2-yl)-1H-imidazol-3-ium-2-one is sourced from PubChem (CID 91296497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).