2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium

C19H36N2O2 — CID 166514816

IUPAC2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium
SMILESCC(C)(C)CC(C)(C)[n+]1cc[nH]c1.CCCCC(CC)C(=O)[O-]
InChIInChI=1S/C11H20N2.C8H16O2/c1-10(2,3)8-11(4,5)13-7-6-12-9-13;1-3-5-6-7(4-2)8(9)10/h6-7,9H,8H2,1-5H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyNKDZCQCZAKFOOB-UHFFFAOYSA-N
MW324.51 g/mol
LogP3.43
Rot. Bonds7

About 2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium

2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium (PubChem CID 166514816) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium
PubChem CID166514816
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Name2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium
SMILESCC(C)(C)CC(C)(C)[n+]1cc[nH]c1.CCCCC(CC)C(=O)[O-]
InChIInChI=1S/C11H20N2.C8H16O2/c1-10(2,3)8-11(4,5)13-7-6-12-9-13;1-3-5-6-7(4-2)8(9)10/h6-7,9H,8H2,1-5H3;7H,3-6H2,1-2H3,(H,9,10)
InChIKeyNKDZCQCZAKFOOB-UHFFFAOYSA-N
XLogP3.43
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium 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

tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
gallium 2-ethylhexanoate
CID 21118224
CID 21474875
CID 21474875
bis(2-ethylhexanoate);zirconium(2+)
CID 13388286
tetrakis(2-ethylhexanoate);thorium(4+)
CID 175390088
bis(copper(1+));bis(2-ethylhexanoate)
CID 21116994
tetrakis(2-ethylhexanoate);bis(zirconium(4+))
CID 175920407
bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338
2-ethylhexanoate;tin(2+)
CID 23616604
bis(2-ethylhexanoate);titanium(4+);dichloride
CID 173230651
decakis(2-ethylhexanoate);lead(2+);bis(manganese(2+));bis(nickel(2+))
CID 173457056
bis(2-ethylhexanoate);oxygen(2-);bis(zirconium(2+));dihydrate
CID 170851624

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium?
The IUPAC name of 2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium (CID 166514816) is 2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium?
The canonical SMILES for 2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium is CC(C)(C)CC(C)(C)[n+]1cc[nH]c1.CCCCC(CC)C(=O)[O-].
What is the InChIKey of 2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium?
The InChIKey is NKDZCQCZAKFOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2.C8H16O2/c1-10(2,3)8-11(4,5)13-7-6-12-9-13;1-3-5-6-7(4-2)8(9)10/h6-7,9H,8H2,1-5H3;7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium?
2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium has a molecular weight of 324.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexanoate;3-(2,4,4-trimethylpentan-2-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 166514816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).