2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid

C21H39N2O5+ — CID 21492414

IUPAC2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
SMILESCCCCCCCCCCCC1=NCC[N+]1(C(C)OCC(=O)O)C(C)C(=O)O
InChIInChI=1S/C21H38N2O5/c1-4-5-6-7-8-9-10-11-12-13-19-22-14-15-23(19,17(2)21(26)27)18(3)28-16-20(24)25/h17-18H,4-16H2,1-3H3,(H-,24,25,26,27)/p+1
InChIKeyPMUQCIJQCVIYHZ-UHFFFAOYSA-O
MW399.55 g/mol
LogP4.06
Rot. Bonds16

About 2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid

2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid (PubChem CID 21492414) has the molecular formula C21H39N2O5+ and a molecular weight of 399.55 g/mol. Its IUPAC name is 2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
PubChem CID21492414
Molecular FormulaC21H39N2O5+
Molecular Weight399.55 g/mol
Exact Mass399.29
IUPAC Name2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
SMILESCCCCCCCCCCCC1=NCC[N+]1(C(C)OCC(=O)O)C(C)C(=O)O
InChIInChI=1S/C21H38N2O5/c1-4-5-6-7-8-9-10-11-12-13-19-22-14-15-23(19,17(2)21(26)27)18(3)28-16-20(24)25/h17-18H,4-16H2,1-3H3,(H-,24,25,26,27)/p+1
InChIKeyPMUQCIJQCVIYHZ-UHFFFAOYSA-O
XLogP4.06
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
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

carboxymethyl(trimethyl)azanium;2-[1-(1-hydroxyethyl)-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid
CID 173354932
disodium;2-[1-[2-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid;hydride;hydrate
CID 174730002
3-(1-oxido-2-tetradecyl-4,5-dihydroimidazol-1-ium-1-yl)propanoic acid
CID 172742625
carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 173014146
2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 122610917
2-[2-decyl-1-(4-hydroxybutyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
CID 154488710
N-[1-(2-henicosyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]docosanamide
CID 129206547
2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid
CID 23002815
2-(1-undecoxyethoxy)acetic acid
CID 122610996
sodium 2-[1-[2-(carboxylatomethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]acetate
CID 165363739
3-[1-(2-hydroxyethyl)-2-[(Z)-octadec-9-enyl]-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid chloride
CID 139808389
2-(2-dodecyl-1-methyl-4,5-dihydroimidazol-1-ium-1-yl)ethanol
CID 20717134

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid?
The IUPAC name of 2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid (CID 21492414) is 2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid?
The canonical SMILES for 2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid is CCCCCCCCCCCC1=NCC[N+]1(C(C)OCC(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid?
The InChIKey is PMUQCIJQCVIYHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H38N2O5/c1-4-5-6-7-8-9-10-11-12-13-19-22-14-15-23(19,17(2)21(26)27)18(3)28-16-20(24)25/h17-18H,4-16H2,1-3H3,(H-,24,25,26,27)/p+1.
What are the key properties of 2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid?
2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid has a molecular weight of 399.55 g/mol, XLogP of 4.06, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(carboxymethoxy)ethyl]-2-undecyl-4,5-dihydroimidazol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 21492414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).