1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate

C14H26N2O3 — CID 140922666

IUPAC1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate
SMILESCCCCCCCCC1=NCC[N+]1(CCO)C(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-2-3-4-5-6-7-8-13-15-9-10-16(13,11-12-17)14(18)19/h17H,2-12H2,1H3
InChIKeyXJQYOTNMHOUDTA-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.30
Rot. Bonds9

About 1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate

1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate (PubChem CID 140922666) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate
PubChem CID140922666
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate
SMILESCCCCCCCCC1=NCC[N+]1(CCO)C(=O)[O-]
InChIInChI=1S/C14H26N2O3/c1-2-3-4-5-6-7-8-13-15-9-10-16(13,11-12-17)14(18)19/h17H,2-12H2,1H3
InChIKeyXJQYOTNMHOUDTA-UHFFFAOYSA-N
XLogP1.30
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 58782961
2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 20717134
2-(1-methyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 19866351
2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862
3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
CID 172742625
2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 154488710
2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 122610917
2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
CID 15651732
2-[1-ethyl-2-[(E)-henicos-12-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330761
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-tetradec-5-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330079
3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
CID 139808389

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate?
The IUPAC name of 1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate (CID 140922666) is 1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate.
What is the SMILES notation for 1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate?
The canonical SMILES for 1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate is CCCCCCCCC1=NCC[N+]1(CCO)C(=O)[O-].
What is the InChIKey of 1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate?
The InChIKey is XJQYOTNMHOUDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-2-3-4-5-6-7-8-13-15-9-10-16(13,11-12-17)14(18)19/h17H,2-12H2,1H3.
What are the key properties of 1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate?
1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-2-octyl-4,5-dihydroimidazol-1-ium-1-carboxylate is sourced from PubChem (CID 140922666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).