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

C14H26BrN3O5 — CID 172706015

IUPAC4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide
SMILESBr.Cc1ncc(CO)c(CO)c1O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C8H11NO3.C6H14N2O2.BrH/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
InChIKeyDPELFUJMZHGFBP-NXAOXGSFSA-N
MW396.28 g/mol
LogP0.19
Rot. Bonds7

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

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide (PubChem CID 172706015) has the molecular formula C14H26BrN3O5 and a molecular weight of 396.28 g/mol. Its IUPAC name is 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide.

Molecular Properties

Compound Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide
PubChem CID172706015
Molecular FormulaC14H26BrN3O5
Molecular Weight396.28 g/mol
Exact Mass395.11
IUPAC Name4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide
SMILESBr.Cc1ncc(CO)c(CO)c1O.NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C8H11NO3.C6H14N2O2.BrH/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
InChIKeyDPELFUJMZHGFBP-NXAOXGSFSA-N
XLogP0.19
TPSA162.92 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.28
LogP ≤ 50.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrochloride
CID 158319620
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hexanedioic acid
CID 175280730
4-[(3-aminopropylamino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686331
calcium;(2S)-2,6-diaminohexanoic acid;carbonate
CID 162223236
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
4-[(1S)-1-amino-3-fluoropropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171227493
(2S)-6-amino-2-[(5-formyl-3-hydroxy-2-methyl-4-pyridinyl)methylamino]hexanoic acid
CID 91009886
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide?
The IUPAC name of 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide (CID 172706015) is 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide.
What is the SMILES notation for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide?
The canonical SMILES for 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide is Br.Cc1ncc(CO)c(CO)c1O.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;hydrobromide?
The InChIKey is DPELFUJMZHGFBP-NXAOXGSFSA-N. The full InChI is InChI=1S/C8H11NO3.C6H14N2O2.BrH/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;hydrobromide?
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-2,6-diaminohexanoic acid;hydrobromide has a molecular weight of 396.28 g/mol, XLogP of 0.19, 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;hydrobromide is sourced from PubChem (CID 172706015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).