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

C19H37N2O+ — CID 90960158

IUPAC3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one
SMILESCCCC(C)C(C)C[N+]1(CC(C)C(C)CCC)C=CNC1=O
InChIInChI=1S/C19H36N2O/c1-7-9-15(3)17(5)13-21(12-11-20-19(21)22)14-18(6)16(4)10-8-2/h11-12,15-18H,7-10,13-14H2,1-6H3/p+1
InChIKeyUHLVZGSPFKNCBS-UHFFFAOYSA-O
MW309.52 g/mol
LogP5.14
Rot. Bonds10

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

3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one (PubChem CID 90960158) has the molecular formula C19H37N2O+ and a molecular weight of 309.52 g/mol. Its IUPAC name is 3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one.

Molecular Properties

Compound Name3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one
PubChem CID90960158
Molecular FormulaC19H37N2O+
Molecular Weight309.52 g/mol
Exact Mass309.29
IUPAC Name3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one
SMILESCCCC(C)C(C)C[N+]1(CC(C)C(C)CCC)C=CNC1=O
InChIInChI=1S/C19H36N2O/c1-7-9-15(3)17(5)13-21(12-11-20-19(21)22)14-18(6)16(4)10-8-2/h11-12,15-18H,7-10,13-14H2,1-6H3/p+1
InChIKeyUHLVZGSPFKNCBS-UHFFFAOYSA-O
XLogP5.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.52
LogP ≤ 55.14
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-dimethylhexyl)-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

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one?
The IUPAC name of 3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one (CID 90960158) is 3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one.
What is the SMILES notation for 3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one?
The canonical SMILES for 3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one is CCCC(C)C(C)C[N+]1(CC(C)C(C)CCC)C=CNC1=O.
What is the InChIKey of 3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one?
The InChIKey is UHLVZGSPFKNCBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H36N2O/c1-7-9-15(3)17(5)13-21(12-11-20-19(21)22)14-18(6)16(4)10-8-2/h11-12,15-18H,7-10,13-14H2,1-6H3/p+1.
What are the key properties of 3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one?
3,3-bis(2,3-dimethylhexyl)-1H-imidazol-3-ium-2-one has a molecular weight of 309.52 g/mol, XLogP of 5.14, 10 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-dimethylhexyl)-1H-imidazol-3-ium-2-one is sourced from PubChem (CID 90960158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).