1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate

C31H60N2O2 — CID 156821815

IUPAC1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate
SMILESCCCCC(CC)C(=O)[O-].CCCCCCCCCCCCn1cc[n+](CC(CC)CCCC)c1
InChIInChI=1S/C23H45N2.C8H16O2/c1-4-7-9-10-11-12-13-14-15-16-18-24-19-20-25(22-24)21-23(6-3)17-8-5-2;1-3-5-6-7(4-2)8(9)10/h19-20,22-23H,4-18,21H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyLIOMBKXNTOXCFM-UHFFFAOYSA-M
MW492.83 g/mol
LogP7.87
Rot. Bonds22

About 1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate

1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate (PubChem CID 156821815) has the molecular formula C31H60N2O2 and a molecular weight of 492.83 g/mol. Its IUPAC name is 1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate.

Molecular Properties

Compound Name1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate
PubChem CID156821815
Molecular FormulaC31H60N2O2
Molecular Weight492.83 g/mol
Exact Mass492.47
IUPAC Name1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate
SMILESCCCCC(CC)C(=O)[O-].CCCCCCCCCCCCn1cc[n+](CC(CC)CCCC)c1
InChIInChI=1S/C23H45N2.C8H16O2/c1-4-7-9-10-11-12-13-14-15-16-18-24-19-20-25(22-24)21-23(6-3)17-8-5-2;1-3-5-6-7(4-2)8(9)10/h19-20,22-23H,4-18,21H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyLIOMBKXNTOXCFM-UHFFFAOYSA-M
XLogP7.87
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.83
LogP ≤ 57.87
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-butyl-3-(2-ethylhexyl)imidazol-3-ium;hydron;carbonate
CID 166679897
1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
CID 156821816
1-(3-decylimidazol-1-ium-1-yl)hexan-2-ol
CID 101409300
CID 21474875
CID 21474875
1,3-dioctylimidazol-1-ium acetate
CID 142550854
[1-phosphono-2-(3-tetradecylimidazol-1-ium-1-yl)ethyl]phosphonic acid
CID 71624437
[2-(3-heptylimidazol-1-ium-1-yl)-1-phosphonatoethyl]-dioxido-oxo-λ5-phosphane
CID 137349403
lithium 2-ethyloctanoate
CID 155386691
potassium 2-ethyldodecanoate
CID 90238812
bis(copper(1+));bis(2-ethylhexanoate)
CID 21116994
bis(2-ethylhexanoate);molybdenum(2+)
CID 19602338
tetrakis(2-ethylhexanoate);bis(zirconium(4+))
CID 175920407

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate?
The IUPAC name of 1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate (CID 156821815) is 1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate.
What is the SMILES notation for 1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate?
The canonical SMILES for 1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate is CCCCC(CC)C(=O)[O-].CCCCCCCCCCCCn1cc[n+](CC(CC)CCCC)c1.
What is the InChIKey of 1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate?
The InChIKey is LIOMBKXNTOXCFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H45N2.C8H16O2/c1-4-7-9-10-11-12-13-14-15-16-18-24-19-20-25(22-24)21-23(6-3)17-8-5-2;1-3-5-6-7(4-2)8(9)10/h19-20,22-23H,4-18,21H2,1-3H3;7H,3-6H2,1-2H3,(H,9,10)/q+1;/p-1.
What are the key properties of 1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate?
1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate has a molecular weight of 492.83 g/mol, XLogP of 7.87, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(2-ethylhexyl)imidazol-3-ium;2-ethylhexanoate is sourced from PubChem (CID 156821815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).