2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid

C19H37N2O3+ — CID 154488710

IUPAC2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCC1=NCC[N+]1(CCCCO)CC(=O)O
InChIInChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-12-18-20-13-15-21(18,17-19(23)24)14-10-11-16-22/h22H,2-17H2,1H3/p+1
InChIKeyVBNGEIVOTQEXBO-UHFFFAOYSA-O
MW341.52 g/mol
LogP3.60
Rot. Bonds15

About 2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid

2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid (PubChem CID 154488710) has the molecular formula C19H37N2O3+ and a molecular weight of 341.52 g/mol. Its IUPAC name is 2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
PubChem CID154488710
Molecular FormulaC19H37N2O3+
Molecular Weight341.52 g/mol
Exact Mass341.28
IUPAC Name2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCC1=NCC[N+]1(CCCCO)CC(=O)O
InChIInChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-12-18-20-13-15-21(18,17-19(23)24)14-10-11-16-22/h22H,2-17H2,1H3/p+1
InChIKeyVBNGEIVOTQEXBO-UHFFFAOYSA-O
XLogP3.60
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 122610917
2-[2-hexadecyl-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 58782961
disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate
CID 174730002
2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862
2-(2-dodecyl-1-octadec-9-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol chloride
CID 66926309
3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
CID 139808389
3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
CID 172742625
2-[2-[(E)-heptadec-8-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]ethanol chloride
CID 15651732
2-(1-methyl-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 19866351
2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 20717134
2-[1-ethyl-2-[(E)-henicos-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330758
2-[1-ethyl-2-[(E)-heptadec-6-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 101330333

Frequently Asked Questions

What is the IUPAC name of 2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid (CID 154488710) is 2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid is CCCCCCCCCCC1=NCC[N+]1(CCCCO)CC(=O)O.
What is the InChIKey of 2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?
The InChIKey is VBNGEIVOTQEXBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-12-18-20-13-15-21(18,17-19(23)24)14-10-11-16-22/h22H,2-17H2,1H3/p+1.
What are the key properties of 2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?
2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid has a molecular weight of 341.52 g/mol, XLogP of 3.60, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 154488710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).