[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium

C14H22NO6+ — CID 2134530

IUPAC[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
SMILESOCC[NH+](CCO)C[C@@H](O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO6/c16-5-3-15(4-6-17)8-11(18)9-19-12-1-2-13-14(7-12)21-10-20-13/h1-2,7,11,16-18H,3-6,8-10H2/p+1/t11-/m1/s1
InChIKeyKZSKNYDUHCZKFM-LLVKDONJSA-O
MW300.33 g/mol
LogP-1.98
Rot. Bonds9

About [(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium

[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium (PubChem CID 2134530) has the molecular formula C14H22NO6+ and a molecular weight of 300.33 g/mol. Its IUPAC name is [(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
PubChem CID2134530
Molecular FormulaC14H22NO6+
Molecular Weight300.33 g/mol
Exact Mass300.14
IUPAC Name[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium
SMILESOCC[NH+](CCO)C[C@@H](O)COc1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO6/c16-5-3-15(4-6-17)8-11(18)9-19-12-1-2-13-14(7-12)21-10-20-13/h1-2,7,11,16-18H,3-6,8-10H2/p+1/t11-/m1/s1
InChIKeyKZSKNYDUHCZKFM-LLVKDONJSA-O
XLogP-1.98
TPSA92.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 5-1.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2134501
1-(1,3-benzodioxol-5-yloxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;hydrochloride
CID 6603270
(2S)-1-(1,3-benzodioxol-5-yloxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 2134518
(2S)-1-(azepan-1-ium-1-yl)-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2134526
bis(2-hydroxyethyl)-(2-hydroxy-3-phenoxypropyl)azanium bromide
CID 44661681
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591
2-[3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]guanidine;hydrobromide
CID 51131593
5-(2-methylpropoxy)-1,3-benzodioxole
CID 59144833
1-(1,3-benzodioxol-5-yloxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 4745670

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?
The IUPAC name of [(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium (CID 2134530) is [(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for [(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?
The canonical SMILES for [(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium is OCC[NH+](CCO)C[C@@H](O)COc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?
The InChIKey is KZSKNYDUHCZKFM-LLVKDONJSA-O. The full InChI is InChI=1S/C14H21NO6/c16-5-3-15(4-6-17)8-11(18)9-19-12-1-2-13-14(7-12)21-10-20-13/h1-2,7,11,16-18H,3-6,8-10H2/p+1/t11-/m1/s1.
What are the key properties of [(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium?
[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium has a molecular weight of 300.33 g/mol, XLogP of -1.98, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 2134530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).