3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid

C20H38N2O3 — CID 172742625

IUPAC3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
SMILESCCCCCCCCCCCCCCC1=NCC[N+]1([O-])CCC(=O)O
InChIInChI=1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-21-16-18-22(19,25)17-15-20(23)24/h2-18H2,1H3,(H,23,24)
InChIKeyJHLWNFRSHGPLGI-UHFFFAOYSA-N
MW354.54 g/mol
LogP5.28
Rot. Bonds16

About 3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid

3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid (PubChem CID 172742625) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is 3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
PubChem CID172742625
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Name3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
SMILESCCCCCCCCCCCCCCC1=NCC[N+]1([O-])CCC(=O)O
InChIInChI=1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-21-16-18-22(19,25)17-15-20(23)24/h2-18H2,1H3,(H,23,24)
InChIKeyJHLWNFRSHGPLGI-UHFFFAOYSA-N
XLogP5.28
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
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

sodium 1-ethyl-1-oxido-2-undecyl-4,5-dihydroimidazol-1-ium
CID 172755056
1-(2-ethoxyethyl)-1-oxido-2-pentadecyl-4,5-dihydroimidazol-1-ium
CID 54452568
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
3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
CID 139808389
2-(2-hexadecyl-1-propyl-4,5-dihydroimidazol-1-ium-1-yl)acetate
CID 172744862
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
disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate
CID 174730002
carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 173014146
2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
CID 21492414

Frequently Asked Questions

What is the IUPAC name of 3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid?
The IUPAC name of 3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid (CID 172742625) is 3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid.
What is the SMILES notation for 3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid?
The canonical SMILES for 3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid is CCCCCCCCCCCCCCC1=NCC[N+]1([O-])CCC(=O)O.
What is the InChIKey of 3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid?
The InChIKey is JHLWNFRSHGPLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-21-16-18-22(19,25)17-15-20(23)24/h2-18H2,1H3,(H,23,24).
What are the key properties of 3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid?
3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid has a molecular weight of 354.54 g/mol, XLogP of 5.28, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid is sourced from PubChem (CID 172742625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).