methylazanium;propane-1,2-diol;acetate

C6H17NO4 — CID 160618134

IUPACmethylazanium;propane-1,2-diol;acetate
SMILESCC(=O)[O-].CC(O)CO.C[NH3+]
InChIInChI=1S/C3H8O2.C2H4O2.CH5N/c1-3(5)2-4;1-2(3)4;1-2/h3-5H,2H2,1H3;1H3,(H,3,4);2H2,1H3
InChIKeyAIRVNQQHOFHFNT-UHFFFAOYSA-N
MW167.20 g/mol
LogP-3.03
Rot. Bonds1

About methylazanium;propane-1,2-diol;acetate

methylazanium;propane-1,2-diol;acetate (PubChem CID 160618134) has the molecular formula C6H17NO4 and a molecular weight of 167.20 g/mol. Its IUPAC name is methylazanium;propane-1,2-diol;acetate.

Molecular Properties

Compound Namemethylazanium;propane-1,2-diol;acetate
PubChem CID160618134
Molecular FormulaC6H17NO4
Molecular Weight167.20 g/mol
Exact Mass167.12
IUPAC Namemethylazanium;propane-1,2-diol;acetate
SMILESCC(=O)[O-].CC(O)CO.C[NH3+]
InChIInChI=1S/C3H8O2.C2H4O2.CH5N/c1-3(5)2-4;1-2(3)4;1-2/h3-5H,2H2,1H3;1H3,(H,3,4);2H2,1H3
InChIKeyAIRVNQQHOFHFNT-UHFFFAOYSA-N
XLogP-3.03
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.20
LogP ≤ 5-3.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

sodium;propane-1,2-diol;acetate
CID 88844727
sodium;propane-1,2-diol;acetate;trihydrate
CID 173192120
2-hydroxypropylazanium acetate
CID 22134549
propane-1,2,3-triol;propan-2-ol;acetate
CID 22641262
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
propane-1,2-diol
CID 23506506
potassium;propane-1,2,3-triol;acetate
CID 23700856
2,3-dihydroxypropanoate triacetate
CID 22325987
propan-2-ylazanium acetate
CID 22623609
nitroxyl;propane-1,2-diol
CID 175455323
CID 160650971
CID 160650971
propane-1,2-diol;silver
CID 158521790

Frequently Asked Questions

What is the IUPAC name of methylazanium;propane-1,2-diol;acetate?
The IUPAC name of methylazanium;propane-1,2-diol;acetate (CID 160618134) is methylazanium;propane-1,2-diol;acetate.
What is the SMILES notation for methylazanium;propane-1,2-diol;acetate?
The canonical SMILES for methylazanium;propane-1,2-diol;acetate is CC(=O)[O-].CC(O)CO.C[NH3+].
What is the InChIKey of methylazanium;propane-1,2-diol;acetate?
The InChIKey is AIRVNQQHOFHFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O2.C2H4O2.CH5N/c1-3(5)2-4;1-2(3)4;1-2/h3-5H,2H2,1H3;1H3,(H,3,4);2H2,1H3.
What are the key properties of methylazanium;propane-1,2-diol;acetate?
methylazanium;propane-1,2-diol;acetate has a molecular weight of 167.20 g/mol, XLogP of -3.03, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylazanium;propane-1,2-diol;acetate is sourced from PubChem (CID 160618134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).