bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride

C16H27Cl3N4O4 — CID 172810517

IUPACbis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride
SMILESCc1cc(=O)c(O)c(CN)n1C.Cc1cc(=O)c(O)c(CN)n1C.Cl.Cl.Cl
InChIInChI=1S/2C8H12N2O2.3ClH/c2*1-5-3-7(11)8(12)6(4-9)10(5)2;;;/h2*3,12H,4,9H2,1-2H3;3*1H
InChIKeySCMFRVRTNHQTJE-UHFFFAOYSA-N
MW445.78 g/mol
LogP0.98
Rot. Bonds2

About bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride

bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride (PubChem CID 172810517) has the molecular formula C16H27Cl3N4O4 and a molecular weight of 445.78 g/mol. Its IUPAC name is bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride.

Molecular Properties

Compound Namebis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride
PubChem CID172810517
Molecular FormulaC16H27Cl3N4O4
Molecular Weight445.78 g/mol
Exact Mass444.11
IUPAC Namebis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride
SMILESCc1cc(=O)c(O)c(CN)n1C.Cc1cc(=O)c(O)c(CN)n1C.Cl.Cl.Cl
InChIInChI=1S/2C8H12N2O2.3ClH/c2*1-5-3-7(11)8(12)6(4-9)10(5)2;;;/h2*3,12H,4,9H2,1-2H3;3*1H
InChIKeySCMFRVRTNHQTJE-UHFFFAOYSA-N
XLogP0.98
TPSA136.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.78
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride?
The IUPAC name of bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride (CID 172810517) is bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride.
What is the SMILES notation for bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride?
The canonical SMILES for bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride is Cc1cc(=O)c(O)c(CN)n1C.Cc1cc(=O)c(O)c(CN)n1C.Cl.Cl.Cl.
What is the InChIKey of bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride?
The InChIKey is SCMFRVRTNHQTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12N2O2.3ClH/c2*1-5-3-7(11)8(12)6(4-9)10(5)2;;;/h2*3,12H,4,9H2,1-2H3;3*1H.
What are the key properties of bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride?
bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride has a molecular weight of 445.78 g/mol, XLogP of 0.98, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(aminomethyl)-3-hydroxy-1,6-dimethylpyridin-4-one);trihydrochloride is sourced from PubChem (CID 172810517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).