potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate

C10H15KN2O5S — CID 23682896

IUPACpotassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate
SMILESCc1ncc(CO)c(CNCCS(=O)(=O)[O-])c1O.[K+]
InChIInChI=1S/C10H16N2O5S.K/c1-7-10(14)9(8(6-13)4-12-7)5-11-2-3-18(15,16)17;/h4,11,13-14H,2-3,5-6H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyZOARPRGTXIICRQ-UHFFFAOYSA-M
MW314.40 g/mol
LogP-3.77
Rot. Bonds6

About potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate

potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate (PubChem CID 23682896) has the molecular formula C10H15KN2O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate
PubChem CID23682896
Molecular FormulaC10H15KN2O5S
Molecular Weight314.40 g/mol
Exact Mass314.03
IUPAC Namepotassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate
SMILESCc1ncc(CO)c(CNCCS(=O)(=O)[O-])c1O.[K+]
InChIInChI=1S/C10H16N2O5S.K/c1-7-10(14)9(8(6-13)4-12-7)5-11-2-3-18(15,16)17;/h4,11,13-14H,2-3,5-6H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyZOARPRGTXIICRQ-UHFFFAOYSA-M
XLogP-3.77
TPSA122.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 5-3.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate?
The IUPAC name of potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate (CID 23682896) is potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate.
What is the SMILES notation for potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate?
The canonical SMILES for potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate is Cc1ncc(CO)c(CNCCS(=O)(=O)[O-])c1O.[K+].
What is the InChIKey of potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate?
The InChIKey is ZOARPRGTXIICRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N2O5S.K/c1-7-10(14)9(8(6-13)4-12-7)5-11-2-3-18(15,16)17;/h4,11,13-14H,2-3,5-6H2,1H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate?
potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate has a molecular weight of 314.40 g/mol, XLogP of -3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]ethanesulfonate is sourced from PubChem (CID 23682896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).