2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid

C19H33N2O4+ — CID 151745057

IUPAC2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCCC(=O)C1=NC=C[N+]1(CCO)CC(=O)O
InChIInChI=1S/C19H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-17(23)19-20-12-13-21(19,14-15-22)16-18(24)25/h12-13,22H,2-11,14-16H2,1H3/p+1
InChIKeyRNINCFPAIIOGFH-UHFFFAOYSA-O
MW353.48 g/mol
LogP3.25
Rot. Bonds15

About 2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid

2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid (PubChem CID 151745057) has the molecular formula C19H33N2O4+ and a molecular weight of 353.48 g/mol. Its IUPAC name is 2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid
PubChem CID151745057
Molecular FormulaC19H33N2O4+
Molecular Weight353.48 g/mol
Exact Mass353.24
IUPAC Name2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCCC(=O)C1=NC=C[N+]1(CCO)CC(=O)O
InChIInChI=1S/C19H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-17(23)19-20-12-13-21(19,14-15-22)16-18(24)25/h12-13,22H,2-11,14-16H2,1H3/p+1
InChIKeyRNINCFPAIIOGFH-UHFFFAOYSA-O
XLogP3.25
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 53.25
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

3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate
CID 172708922
2-[1-(2-aminoethyl)-2-[(E)-heptadec-3-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325812
2-[1-(2-aminoethyl)-2-[(E)-tridec-7-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325704
2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325887
2-[1-(2-aminoethyl)-2-[(E)-icos-8-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325922
2-[1-(2-aminoethyl)-2-[(E)-docos-14-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326008
2-[1-(2-aminoethyl)-2-[(E)-icos-10-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325924
2-[1-(2-aminoethyl)-2-[(E)-heptadec-1-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325810
2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol
CID 6913075
2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325929
sodium;ethane-1,2-diol;octadecanoic acid;chloride
CID 158559580
undecamagnesium;pentakis(octadecanoic acid)
CID 173211480

Frequently Asked Questions

What is the IUPAC name of 2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid (CID 151745057) is 2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid is CCCCCCCCCCCC(=O)C1=NC=C[N+]1(CCO)CC(=O)O.
What is the InChIKey of 2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid?
The InChIKey is RNINCFPAIIOGFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-17(23)19-20-12-13-21(19,14-15-22)16-18(24)25/h12-13,22H,2-11,14-16H2,1H3/p+1.
What are the key properties of 2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid?
2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid has a molecular weight of 353.48 g/mol, XLogP of 3.25, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 151745057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).