3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one

C17H33N2O+ — CID 91402490

IUPAC3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one
SMILESCCC(C)C(C)C[N+]1(CC(C)C(C)CC)C=CNC1=O
InChIInChI=1S/C17H32N2O/c1-7-13(3)15(5)11-19(10-9-18-17(19)20)12-16(6)14(4)8-2/h9-10,13-16H,7-8,11-12H2,1-6H3/p+1
InChIKeyQYXXLZYYWCVCDX-UHFFFAOYSA-O
MW281.46 g/mol
LogP4.36
Rot. Bonds8

About 3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one

3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one (PubChem CID 91402490) has the molecular formula C17H33N2O+ and a molecular weight of 281.46 g/mol. Its IUPAC name is 3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one.

Molecular Properties

Compound Name3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one
PubChem CID91402490
Molecular FormulaC17H33N2O+
Molecular Weight281.46 g/mol
Exact Mass281.26
IUPAC Name3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one
SMILESCCC(C)C(C)C[N+]1(CC(C)C(C)CC)C=CNC1=O
InChIInChI=1S/C17H32N2O/c1-7-13(3)15(5)11-19(10-9-18-17(19)20)12-16(6)14(4)8-2/h9-10,13-16H,7-8,11-12H2,1-6H3/p+1
InChIKeyQYXXLZYYWCVCDX-UHFFFAOYSA-O
XLogP4.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dimethylbutyl)-1H-imidazol-2-one
CID 21336390
3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one
CID 90960158
3-(4-methylpentyl)-1H-imidazol-2-one
CID 103125632
3-(7-methyltetradecan-7-yl)-1H-imidazol-2-one
CID 132023085
3-(2,3-dimethylbutyl)-1H-imidazol-2-one;ethane
CID 141950476
3-(7-methyltridecan-7-yl)-1H-imidazol-2-one
CID 167109013
1-Methyl-3-(2-piperidin-3-ylethyl)imidazol-2-one
CID 80580863
1-(Piperidin-4-ylmethyl)-3-propylimidazol-2-one
CID 80580933
1-Ethyl-3-(piperidin-4-ylmethyl)imidazol-2-one
CID 80580950
1-Ethyl-3-(2-piperidin-3-ylethyl)imidazol-2-one
CID 80581046
1-(2-Piperidin-3-ylethyl)-3-propylimidazol-2-one
CID 80581049
1-Methyl-3-(piperidin-4-ylmethyl)imidazol-2-one
CID 80581142

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one?
The IUPAC name of 3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one (CID 91402490) is 3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one.
What is the SMILES notation for 3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one?
The canonical SMILES for 3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one is CCC(C)C(C)C[N+]1(CC(C)C(C)CC)C=CNC1=O.
What is the InChIKey of 3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one?
The InChIKey is QYXXLZYYWCVCDX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H32N2O/c1-7-13(3)15(5)11-19(10-9-18-17(19)20)12-16(6)14(4)8-2/h9-10,13-16H,7-8,11-12H2,1-6H3/p+1.
What are the key properties of 3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one?
3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one has a molecular weight of 281.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2,3-dimethylpentyl)-1H-imidazol-3-ium-2-one is sourced from PubChem (CID 91402490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).