sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate

C14H26NNaO8 — CID 160915960

IUPACsodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
SMILESCCN(CC)CCOC1C(O)OC(CO)C(O)C1OCC(=O)[O-].[Na+]
InChIInChI=1S/C14H27NO8.Na/c1-3-15(4-2)5-6-21-13-12(22-8-10(17)18)11(19)9(7-16)23-14(13)20;/h9,11-14,16,19-20H,3-8H2,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyQGUPAILEHQGPSF-UHFFFAOYSA-M
MW359.35 g/mol
LogP-6.08
Rot. Bonds10

About sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate

sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (PubChem CID 160915960) has the molecular formula C14H26NNaO8 and a molecular weight of 359.35 g/mol. Its IUPAC name is sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.

Molecular Properties

Compound Namesodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
PubChem CID160915960
Molecular FormulaC14H26NNaO8
Molecular Weight359.35 g/mol
Exact Mass359.16
IUPAC Namesodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate
SMILESCCN(CC)CCOC1C(O)OC(CO)C(O)C1OCC(=O)[O-].[Na+]
InChIInChI=1S/C14H27NO8.Na/c1-3-15(4-2)5-6-21-13-12(22-8-10(17)18)11(19)9(7-16)23-14(13)20;/h9,11-14,16,19-20H,3-8H2,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyQGUPAILEHQGPSF-UHFFFAOYSA-M
XLogP-6.08
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 5-6.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 100920244
2-[(3R,4S,5R,6R)-3-(carboxymethoxy)-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 171369915
2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxyacetate
CID 23250986
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
2-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetic acid
CID 22880301
(2S,3S,4S,5S,6S)-3-butoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 146216378
(2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67861357
(3R,4S,5R,6R)-6-(methoxymethyl)-3,4-dipropoxyoxane-2,5-diol
CID 91331458
(2S,3S,4S,5S,6R)-3-ethoxy-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70232316
[(2R,3R,4S,5S,6R)-3-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 56627042
(3R,4S,5R,6R)-6-(hydroxymethyl)-4-undecoxyoxane-2,3,5-triol
CID 13365350
2-[carboxymethyl-[2-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]acetic acid
CID 56931257

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The IUPAC name of sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate (CID 160915960) is sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate.
What is the SMILES notation for sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The canonical SMILES for sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is CCN(CC)CCOC1C(O)OC(CO)C(O)C1OCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
The InChIKey is QGUPAILEHQGPSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27NO8.Na/c1-3-15(4-2)5-6-21-13-12(22-8-10(17)18)11(19)9(7-16)23-14(13)20;/h9,11-14,16,19-20H,3-8H2,1-2H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate?
sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate has a molecular weight of 359.35 g/mol, XLogP of -6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-[2-(diethylamino)ethoxy]-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyacetate is sourced from PubChem (CID 160915960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).