tris(hydroxymethyl)-propylazanium hydroxide

C6H17NO4 — CID 88798250

IUPACtris(hydroxymethyl)-propylazanium hydroxide
SMILESCCC[N+](CO)(CO)CO.[OH-]
InChIInChI=1S/C6H16NO3.H2O/c1-2-3-7(4-8,5-9)6-10;/h8-10H,2-6H2,1H3;1H2/q+1;/p-1
InChIKeyMEUNXMCXEIHMFO-UHFFFAOYSA-M
MW167.20 g/mol
LogP-1.11
Rot. Bonds5

About tris(hydroxymethyl)-propylazanium hydroxide

tris(hydroxymethyl)-propylazanium hydroxide (PubChem CID 88798250) has the molecular formula C6H17NO4 and a molecular weight of 167.20 g/mol. Its IUPAC name is tris(hydroxymethyl)-propylazanium hydroxide.

Molecular Properties

Compound Nametris(hydroxymethyl)-propylazanium hydroxide
PubChem CID88798250
Molecular FormulaC6H17NO4
Molecular Weight167.20 g/mol
Exact Mass167.12
IUPAC Nametris(hydroxymethyl)-propylazanium hydroxide
SMILESCCC[N+](CO)(CO)CO.[OH-]
InChIInChI=1S/C6H16NO3.H2O/c1-2-3-7(4-8,5-9)6-10;/h8-10H,2-6H2,1H3;1H2/q+1;/p-1
InChIKeyMEUNXMCXEIHMFO-UHFFFAOYSA-M
XLogP-1.11
TPSA90.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.20
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(hydroxymethyl)-propylazanium hydroxide?
The IUPAC name of tris(hydroxymethyl)-propylazanium hydroxide (CID 88798250) is tris(hydroxymethyl)-propylazanium hydroxide.
What is the SMILES notation for tris(hydroxymethyl)-propylazanium hydroxide?
The canonical SMILES for tris(hydroxymethyl)-propylazanium hydroxide is CCC[N+](CO)(CO)CO.[OH-].
What is the InChIKey of tris(hydroxymethyl)-propylazanium hydroxide?
The InChIKey is MEUNXMCXEIHMFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16NO3.H2O/c1-2-3-7(4-8,5-9)6-10;/h8-10H,2-6H2,1H3;1H2/q+1;/p-1.
What are the key properties of tris(hydroxymethyl)-propylazanium hydroxide?
tris(hydroxymethyl)-propylazanium hydroxide has a molecular weight of 167.20 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(hydroxymethyl)-propylazanium hydroxide is sourced from PubChem (CID 88798250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).