3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate

C19H36N2O4 — CID 134716409

IUPAC3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate
SMILESCC(O)C(=O)[O-].CCCCCCCCCCCCOC[n+]1cc[nH]c1
InChIInChI=1S/C16H30N2O.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-14-19-16-18-13-12-17-15-18;1-2(4)3(5)6/h12-13,15H,2-11,14,16H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyATNMCXNPTBJHJX-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.31
Rot. Bonds14

About 3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate

3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate (PubChem CID 134716409) has the molecular formula C19H36N2O4 and a molecular weight of 356.51 g/mol. Its IUPAC name is 3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate.

Molecular Properties

Compound Name3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate
PubChem CID134716409
Molecular FormulaC19H36N2O4
Molecular Weight356.51 g/mol
Exact Mass356.27
IUPAC Name3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate
SMILESCC(O)C(=O)[O-].CCCCCCCCCCCCOC[n+]1cc[nH]c1
InChIInChI=1S/C16H30N2O.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-14-19-16-18-13-12-17-15-18;1-2(4)3(5)6/h12-13,15H,2-11,14,16H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyATNMCXNPTBJHJX-UHFFFAOYSA-N
XLogP2.31
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.31
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_1', 'substructure': 'N/A'}

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Related Compounds

3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
1-decyl-3-(hexoxymethyl)imidazol-3-ium
CID 100948562
1-decyl-3-(nonoxymethyl)imidazol-3-ium
CID 101138570
1-pentyl-3-[6-[(3-pentylimidazol-1-ium-1-yl)methoxy]hexoxymethyl]imidazol-3-ium dichloride
CID 175685007
1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride
CID 175086396
3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
2-hydroxypropanoate;tritriacontan-17-ylazanium
CID 139671154
1-tetradecyl-3-[3-[(3-tetradecylimidazol-1-ium-1-yl)methoxy]propoxymethyl]imidazol-3-ium dichloride
CID 175686282
dodecylazanium;2-hydroxypropanoate
CID 53471559
2-(2-octoxyethoxy)ethyl 2-hydroxypropanoate
CID 122514665
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl 2-hydroxypropanoate
CID 56949346

Frequently Asked Questions

What is the IUPAC name of 3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate?
The IUPAC name of 3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate (CID 134716409) is 3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate.
What is the SMILES notation for 3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate?
The canonical SMILES for 3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate is CC(O)C(=O)[O-].CCCCCCCCCCCCOC[n+]1cc[nH]c1.
What is the InChIKey of 3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate?
The InChIKey is ATNMCXNPTBJHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O.C3H6O3/c1-2-3-4-5-6-7-8-9-10-11-14-19-16-18-13-12-17-15-18;1-2(4)3(5)6/h12-13,15H,2-11,14,16H2,1H3;2,4H,1H3,(H,5,6).
What are the key properties of 3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate?
3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate has a molecular weight of 356.51 g/mol, XLogP of 2.31, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecoxymethyl)-1H-imidazol-3-ium;2-hydroxypropanoate is sourced from PubChem (CID 134716409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).