3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate

C20H36N2O3 — CID 172708922

IUPAC3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate
SMILESCCCCCCCCCCCCC1=NC=C[N+]1(CCO)CCC(=O)[O-]
InChIInChI=1S/C20H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-21-14-16-22(19,17-18-23)15-13-20(24)25/h14,16,23H,2-13,15,17-18H2,1H3
InChIKeyDZBPEEPGLAPQJL-UHFFFAOYSA-N
MW352.52 g/mol
LogP3.13
Rot. Bonds16

About 3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate

3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate (PubChem CID 172708922) has the molecular formula C20H36N2O3 and a molecular weight of 352.52 g/mol. Its IUPAC name is 3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate.

Molecular Properties

Compound Name3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate
PubChem CID172708922
Molecular FormulaC20H36N2O3
Molecular Weight352.52 g/mol
Exact Mass352.27
IUPAC Name3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate
SMILESCCCCCCCCCCCCC1=NC=C[N+]1(CCO)CCC(=O)[O-]
InChIInChI=1S/C20H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-21-14-16-22(19,17-18-23)15-13-20(24)25/h14,16,23H,2-13,15,17-18H2,1H3
InChIKeyDZBPEEPGLAPQJL-UHFFFAOYSA-N
XLogP3.13
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.13
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-[1-(2-hydroxyethyl)-2-pentadecylimidazol-1-ium-1-yl]acetic acid
CID 151019299
2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol
CID 6913075
2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate
CID 177478708
2-[1-(2-aminoethyl)-2-[(E)-heptadec-8-enyl]imidazol-1-ium-1-yl]acetate
CID 177388340
2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate
CID 177428340
2-[1-(2-aminoethyl)-2-[(E)-nonadec-3-enyl]imidazol-1-ium-1-yl]acetate
CID 177387176
2-[2-dodecanoyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]acetic acid
CID 151745057
2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate
CID 177466706
2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate
CID 177390412
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-11-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326005
2-[1-(2-aminoethyl)-2-[(E)-docos-14-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326008

Frequently Asked Questions

What is the IUPAC name of 3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate?
The IUPAC name of 3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate (CID 172708922) is 3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate.
What is the SMILES notation for 3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate?
The canonical SMILES for 3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate is CCCCCCCCCCCCC1=NC=C[N+]1(CCO)CCC(=O)[O-].
What is the InChIKey of 3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate?
The InChIKey is DZBPEEPGLAPQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-19-21-14-16-22(19,17-18-23)15-13-20(24)25/h14,16,23H,2-13,15,17-18H2,1H3.
What are the key properties of 3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate?
3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate has a molecular weight of 352.52 g/mol, XLogP of 3.13, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate is sourced from PubChem (CID 172708922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).