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

C26H42N2O2 — CID 156821752

IUPAC1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate
SMILESCC(C)(C)CC(C)(C)n1cc[n+](Cc2ccccc2)c1.CCCCC(CC)C(=O)[O-]
InChIInChI=1S/C18H27N2.C8H16O2/c1-17(2,3)14-18(4,5)20-12-11-19(15-20)13-16-9-7-6-8-10-16;1-3-5-6-7(4-2)8(9)10/h6-12,15H,13-14H2,1-5H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyWGHJNBQAWONXIN-UHFFFAOYSA-M
MW414.63 g/mol
LogP4.95
Rot. Bonds9

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

1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate (PubChem CID 156821752) has the molecular formula C26H42N2O2 and a molecular weight of 414.63 g/mol. Its IUPAC name is 1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate.

Molecular Properties

Compound Name1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate
PubChem CID156821752
Molecular FormulaC26H42N2O2
Molecular Weight414.63 g/mol
Exact Mass414.32
IUPAC Name1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate
SMILESCC(C)(C)CC(C)(C)n1cc[n+](Cc2ccccc2)c1.CCCCC(CC)C(=O)[O-]
InChIInChI=1S/C18H27N2.C8H16O2/c1-17(2,3)14-18(4,5)20-12-11-19(15-20)13-16-9-7-6-8-10-16;1-3-5-6-7(4-2)8(9)10/h6-12,15H,13-14H2,1-5H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyWGHJNBQAWONXIN-UHFFFAOYSA-M
XLogP4.95
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
CID 156821816
diphenylstibane;2-ethylhexanoate
CID 20835772
CID 21474875
CID 21474875
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-ethyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium
CID 149387025
tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
2-ethylhexanoate;tin(2+)
CID 23616604
gallium 2-ethylhexanoate
CID 21118224
bis(2-ethylhexanoate);zirconium(2+)
CID 13388286
tetrakis(2-ethylhexanoate);bis(zirconium(4+))
CID 175920407
bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate?
The IUPAC name of 1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate (CID 156821752) is 1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate.
What is the SMILES notation for 1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate?
The canonical SMILES for 1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate is CC(C)(C)CC(C)(C)n1cc[n+](Cc2ccccc2)c1.CCCCC(CC)C(=O)[O-].
What is the InChIKey of 1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate?
The InChIKey is WGHJNBQAWONXIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27N2.C8H16O2/c1-17(2,3)14-18(4,5)20-12-11-19(15-20)13-16-9-7-6-8-10-16;1-3-5-6-7(4-2)8(9)10/h6-12,15H,13-14H2,1-5H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1.
What are the key properties of 1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate?
1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate has a molecular weight of 414.63 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate is sourced from PubChem (CID 156821752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).