tris(hydroxymethyl)-methylazanium chloride

C4H12ClNO3 — CID 15061381

IUPACtris(hydroxymethyl)-methylazanium chloride
SMILESC[N+](CO)(CO)CO.[Cl-]
InChIInChI=1S/C4H12NO3.ClH/c1-5(2-6,3-7)4-8;/h6-8H,2-4H2,1H3;1H/q+1;/p-1
InChIKeyDHZQEBISDOQJEC-UHFFFAOYSA-M
MW157.60 g/mol
LogP-4.71
Rot. Bonds3

About tris(hydroxymethyl)-methylazanium chloride

tris(hydroxymethyl)-methylazanium chloride (PubChem CID 15061381) has the molecular formula C4H12ClNO3 and a molecular weight of 157.60 g/mol. Its IUPAC name is tris(hydroxymethyl)-methylazanium chloride.

Molecular Properties

Compound Nametris(hydroxymethyl)-methylazanium chloride
PubChem CID15061381
Molecular FormulaC4H12ClNO3
Molecular Weight157.60 g/mol
Exact Mass157.05
IUPAC Nametris(hydroxymethyl)-methylazanium chloride
SMILESC[N+](CO)(CO)CO.[Cl-]
InChIInChI=1S/C4H12NO3.ClH/c1-5(2-6,3-7)4-8;/h6-8H,2-4H2,1H3;1H/q+1;/p-1
InChIKeyDHZQEBISDOQJEC-UHFFFAOYSA-M
XLogP-4.71
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 5-4.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-methylazanium chloride?
The IUPAC name of tris(hydroxymethyl)-methylazanium chloride (CID 15061381) is tris(hydroxymethyl)-methylazanium chloride.
What is the SMILES notation for tris(hydroxymethyl)-methylazanium chloride?
The canonical SMILES for tris(hydroxymethyl)-methylazanium chloride is C[N+](CO)(CO)CO.[Cl-].
What is the InChIKey of tris(hydroxymethyl)-methylazanium chloride?
The InChIKey is DHZQEBISDOQJEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H12NO3.ClH/c1-5(2-6,3-7)4-8;/h6-8H,2-4H2,1H3;1H/q+1;/p-1.
What are the key properties of tris(hydroxymethyl)-methylazanium chloride?
tris(hydroxymethyl)-methylazanium chloride has a molecular weight of 157.60 g/mol, XLogP of -4.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(hydroxymethyl)-methylazanium chloride is sourced from PubChem (CID 15061381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).