(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide

C11H18BrN2O3- — CID 23622310

IUPAC(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide
SMILESCC(=O)[O-].C[N+](C)(C)Cc1ncccc1O.[Br-]
InChIInChI=1S/C9H14N2O.C2H4O2.BrH/c1-11(2,3)7-8-9(12)5-4-6-10-8;1-2(3)4;/h4-6H,7H2,1-3H3;1H3,(H,3,4);1H/p-1
InChIKeyVJTHUWWFQHWHBP-UHFFFAOYSA-M
MW306.18 g/mol
LogP-3.25
Rot. Bonds2

About (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide

(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide (PubChem CID 23622310) has the molecular formula C11H18BrN2O3- and a molecular weight of 306.18 g/mol. Its IUPAC name is (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide.

Molecular Properties

Compound Name(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide
PubChem CID23622310
Molecular FormulaC11H18BrN2O3-
Molecular Weight306.18 g/mol
Exact Mass305.05
IUPAC Name(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide
SMILESCC(=O)[O-].C[N+](C)(C)Cc1ncccc1O.[Br-]
InChIInChI=1S/C9H14N2O.C2H4O2.BrH/c1-11(2,3)7-8-9(12)5-4-6-10-8;1-2(3)4;/h4-6H,7H2,1-3H3;1H3,(H,3,4);1H/p-1
InChIKeyVJTHUWWFQHWHBP-UHFFFAOYSA-M
XLogP-3.25
TPSA73.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 5-3.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide?
The IUPAC name of (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide (CID 23622310) is (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide.
What is the SMILES notation for (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide?
The canonical SMILES for (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide is CC(=O)[O-].C[N+](C)(C)Cc1ncccc1O.[Br-].
What is the InChIKey of (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide?
The InChIKey is VJTHUWWFQHWHBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N2O.C2H4O2.BrH/c1-11(2,3)7-8-9(12)5-4-6-10-8;1-2(3)4;/h4-6H,7H2,1-3H3;1H3,(H,3,4);1H/p-1.
What are the key properties of (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide?
(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide has a molecular weight of 306.18 g/mol, XLogP of -3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide is sourced from PubChem (CID 23622310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).