2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate

C8H19NO5 — CID 159125761

IUPAC2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate
SMILESCC(O)C(=O)[O-].CCC[NH2+]CC(O)O
InChIInChI=1S/C5H13NO2.C3H6O3/c1-2-3-6-4-5(7)8;1-2(4)3(5)6/h5-8H,2-4H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyKGGFVZCLLOVPNW-UHFFFAOYSA-N
MW209.24 g/mol
LogP-3.61
Rot. Bonds5

About 2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate

2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate (PubChem CID 159125761) has the molecular formula C8H19NO5 and a molecular weight of 209.24 g/mol. Its IUPAC name is 2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate.

Molecular Properties

Compound Name2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate
PubChem CID159125761
Molecular FormulaC8H19NO5
Molecular Weight209.24 g/mol
Exact Mass209.13
IUPAC Name2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate
SMILESCC(O)C(=O)[O-].CCC[NH2+]CC(O)O
InChIInChI=1S/C5H13NO2.C3H6O3/c1-2-3-6-4-5(7)8;1-2(4)3(5)6/h5-8H,2-4H2,1H3;2,4H,1H3,(H,5,6)
InChIKeyKGGFVZCLLOVPNW-UHFFFAOYSA-N
XLogP-3.61
TPSA117.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 5-3.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium
CID 139792553
2-hydroxypropyl(propyl)azanium hydroxide
CID 158908409
aluminum tris((2R)-2-hydroxypropanoate)
CID 175713416
potassium 2-hydroxypropanoate
CID 23671663
silver (2R)-2-hydroxypropanoate
CID 14178856
copper bis(2-hydroxypropanoate)
CID 13145
iodanium 2-hydroxypropanoate
CID 158316585
tris(2-hydroxypropanoate);zirconium(3+)
CID 3048680
bis(2-hydroxypropanoate);nickel(2+)
CID 15920056
2-hydroxypropanoate;tantalum(5+)
CID 172796362
strontium bis(2-hydroxypropanoate)
CID 91886528
gold(3+);tris(2-hydroxypropanoate)
CID 157164422

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate?
The IUPAC name of 2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate (CID 159125761) is 2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate.
What is the SMILES notation for 2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate?
The canonical SMILES for 2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate is CC(O)C(=O)[O-].CCC[NH2+]CC(O)O.
What is the InChIKey of 2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate?
The InChIKey is KGGFVZCLLOVPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO2.C3H6O3/c1-2-3-6-4-5(7)8;1-2(4)3(5)6/h5-8H,2-4H2,1H3;2,4H,1H3,(H,5,6).
What are the key properties of 2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate?
2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate has a molecular weight of 209.24 g/mol, XLogP of -3.61, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate is sourced from PubChem (CID 159125761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).