4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride

C14H26ClN3O5 — CID 158319620

IUPAC4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride
SMILESCc1ncc(CO)c(CO)c1O.Cl.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C8H11NO3.C6H14N2O2.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3-5(8)6(9)10;/h2,10-12H,3-4H2,1H3;5H,1-4,7-8H2,(H,9,10);1H/t;5-;/m.0./s1
InChIKeyCJNZKZCCDKJSFN-NXAOXGSFSA-N
MW351.83 g/mol
LogP0.03
Rot. Bonds7

About 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride (PubChem CID 158319620) has the molecular formula C14H26ClN3O5 and a molecular weight of 351.83 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride
PubChem CID158319620
Molecular FormulaC14H26ClN3O5
Molecular Weight351.83 g/mol
Exact Mass351.16
IUPAC Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride
SMILESCc1ncc(CO)c(CO)c1O.Cl.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C8H11NO3.C6H14N2O2.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3-5(8)6(9)10;/h2,10-12H,3-4H2,1H3;5H,1-4,7-8H2,(H,9,10);1H/t;5-;/m.0./s1
InChIKeyCJNZKZCCDKJSFN-NXAOXGSFSA-N
XLogP0.03
TPSA162.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.83
LogP ≤ 50.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide
CID 172706015
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
4-[(1S)-1-amino-3-fluoropropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171227493
4-[(3-aminopropylamino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686331
acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
CID 174780246
calcium;(2S)-2,6-diaminohexanoic acid;carbonate
CID 162223236
2,6-diaminohexanoic acid;zinc;hydrochloride
CID 88512669
2,6-diaminohexanoic acid;methane;hydrochloride
CID 175503313

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride?
The IUPAC name of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride (CID 158319620) is 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride?
The canonical SMILES for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride is Cc1ncc(CO)c(CO)c1O.Cl.NCCCC[C@H](N)C(=O)O.
What is the InChIKey of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride?
The InChIKey is CJNZKZCCDKJSFN-NXAOXGSFSA-N. The full InChI is InChI=1S/C8H11NO3.C6H14N2O2.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3-5(8)6(9)10;/h2,10-12H,3-4H2,1H3;5H,1-4,7-8H2,(H,9,10);1H/t;5-;/m.0./s1.
What are the key properties of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride?
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride has a molecular weight of 351.83 g/mol, XLogP of 0.03, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride is sourced from PubChem (CID 158319620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).