1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate

C30H50N2O2 — CID 156821816

IUPAC1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
SMILESCCCCC(CC)C(=O)[O-].CCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C22H35N2.C8H16O2/c1-2-3-4-5-6-7-8-9-10-14-17-23-18-19-24(21-23)20-22-15-12-11-13-16-22;1-3-5-6-7(4-2)8(9)10/h11-13,15-16,18-19,21H,2-10,14,17,20H2,1H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyVXWBOZPPUZAYSW-UHFFFAOYSA-M
MW470.74 g/mol
LogP6.70
Rot. Bonds18

About 1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate

1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate (PubChem CID 156821816) has the molecular formula C30H50N2O2 and a molecular weight of 470.74 g/mol. Its IUPAC name is 1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate.

Molecular Properties

Compound Name1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
PubChem CID156821816
Molecular FormulaC30H50N2O2
Molecular Weight470.74 g/mol
Exact Mass470.39
IUPAC Name1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
SMILESCCCCC(CC)C(=O)[O-].CCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1
InChIInChI=1S/C22H35N2.C8H16O2/c1-2-3-4-5-6-7-8-9-10-14-17-23-18-19-24(21-23)20-22-15-12-11-13-16-22;1-3-5-6-7(4-2)8(9)10/h11-13,15-16,18-19,21H,2-10,14,17,20H2,1H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyVXWBOZPPUZAYSW-UHFFFAOYSA-M
XLogP6.70
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-benzyl-3-(2,4,4-trimethylpentan-2-yl)imidazol-1-ium;2-ethylhexanoate
CID 156821752
1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate
CID 156821815
1-benzyl-3-propylimidazol-1-ium
CID 87808190
1-benzyl-3-butylimidazol-1-ium;trifluoromethanesulfonate
CID 171853577
1-[(4-chlorophenyl)methyl]-3-octylimidazol-1-ium bromide
CID 88794670
1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride
CID 23182143
4-(3-benzylimidazol-3-ium-1-yl)butan-1-amine bromide
CID 87121283
1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium
CID 87807176
1,4-bis[[4-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162703003
1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide
CID 175686330

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate?
The IUPAC name of 1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate (CID 156821816) is 1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate.
What is the SMILES notation for 1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate?
The canonical SMILES for 1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate is CCCCC(CC)C(=O)[O-].CCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate?
The InChIKey is VXWBOZPPUZAYSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H35N2.C8H16O2/c1-2-3-4-5-6-7-8-9-10-14-17-23-18-19-24(21-23)20-22-15-12-11-13-16-22;1-3-5-6-7(4-2)8(9)10/h11-13,15-16,18-19,21H,2-10,14,17,20H2,1H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1.
What are the key properties of 1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate?
1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate has a molecular weight of 470.74 g/mol, XLogP of 6.70, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate is sourced from PubChem (CID 156821816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).