2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol

C9H14NO4+ — CID 10823677

IUPAC2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol
SMILESOCCC[n+]1ccc(O)c(O)c1CO
InChIInChI=1S/C9H13NO4/c11-5-1-3-10-4-2-8(13)9(14)7(10)6-12/h2,4,11-12,14H,1,3,5-6H2/p+1
InChIKeyRHCDTUHYWLSHGQ-UHFFFAOYSA-O
MW200.21 g/mol
LogP-0.74
Rot. Bonds4

About 2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol

2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol (PubChem CID 10823677) has the molecular formula C9H14NO4+ and a molecular weight of 200.21 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol
PubChem CID10823677
Molecular FormulaC9H14NO4+
Molecular Weight200.21 g/mol
Exact Mass200.09
IUPAC Name2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol
SMILESOCCC[n+]1ccc(O)c(O)c1CO
InChIInChI=1S/C9H13NO4/c11-5-1-3-10-4-2-8(13)9(14)7(10)6-12/h2,4,11-12,14H,1,3,5-6H2/p+1
InChIKeyRHCDTUHYWLSHGQ-UHFFFAOYSA-O
XLogP-0.74
TPSA84.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol?
The IUPAC name of 2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol (CID 10823677) is 2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol.
What is the SMILES notation for 2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol?
The canonical SMILES for 2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol is OCCC[n+]1ccc(O)c(O)c1CO.
What is the InChIKey of 2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol?
The InChIKey is RHCDTUHYWLSHGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13NO4/c11-5-1-3-10-4-2-8(13)9(14)7(10)6-12/h2,4,11-12,14H,1,3,5-6H2/p+1.
What are the key properties of 2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol?
2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol has a molecular weight of 200.21 g/mol, XLogP of -0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-1-ium-3,4-diol is sourced from PubChem (CID 10823677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).