(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide

C25H29BrN2O5-2 — CID 23622314

IUPAC(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide
SMILESC[N+](C)(C)Cc1ncccc1O.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Br-]
InChIInChI=1S/C9H14N2O.2C8H8O2.BrH/c1-11(2,3)7-8-9(12)5-4-6-10-8;2*9-8(10)6-7-4-2-1-3-5-7;/h4-6H,7H2,1-3H3;2*1-5H,6H2,(H,9,10);1H/p-2
InChIKeyZVJIOVVEIZOONB-UHFFFAOYSA-L
MW517.42 g/mol
LogP-2.04
Rot. Bonds6

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

(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide (PubChem CID 23622314) has the molecular formula C25H29BrN2O5-2 and a molecular weight of 517.42 g/mol. Its IUPAC name is (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide.

Molecular Properties

Compound Name(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide
PubChem CID23622314
Molecular FormulaC25H29BrN2O5-2
Molecular Weight517.42 g/mol
Exact Mass516.13
IUPAC Name(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide
SMILESC[N+](C)(C)Cc1ncccc1O.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Br-]
InChIInChI=1S/C9H14N2O.2C8H8O2.BrH/c1-11(2,3)7-8-9(12)5-4-6-10-8;2*9-8(10)6-7-4-2-1-3-5-7;/h4-6H,7H2,1-3H3;2*1-5H,6H2,(H,9,10);1H/p-2
InChIKeyZVJIOVVEIZOONB-UHFFFAOYSA-L
XLogP-2.04
TPSA113.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 5-2.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;acetate;bromide
CID 23622310
benzyl(trimethyl)azanium;propanoate
CID 87903949
lithium 2-phenylacetate
CID 19205773
2-oxo-3-(3-phenylmethoxy-2-pyridinyl)propanoic acid
CID 90838108
N,N-dimethylcarbamate;bis(2-[(1-methylpiperidin-1-ium-1-yl)methyl]pyridin-3-ol);bromide
CID 57352503
bis((2-hydroxyphenyl)methyl-trimethylazanium);N-methylcarbamate;chloride
CID 173455266
lithium 2-(3-chloro-2-pyridinyl)acetate
CID 133054150
benzyl(trimethyl)azanium;2-hydroxybenzoic acid
CID 6708827
bis(benzyl(trimethyl)azanium);dihydroxy(dioxido)silane
CID 142675519
potassium 2-[3-(trifluoromethyl)-2-pyridinyl]acetate
CID 135392885
benzyl(trimethyl)azanium;propanedioic acid
CID 87600376
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide?
The IUPAC name of (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide (CID 23622314) is (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide.
What is the SMILES notation for (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide?
The canonical SMILES for (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide is C[N+](C)(C)Cc1ncccc1O.O=C([O-])Cc1ccccc1.O=C([O-])Cc1ccccc1.[Br-].
What is the InChIKey of (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide?
The InChIKey is ZVJIOVVEIZOONB-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H14N2O.2C8H8O2.BrH/c1-11(2,3)7-8-9(12)5-4-6-10-8;2*9-8(10)6-7-4-2-1-3-5-7;/h4-6H,7H2,1-3H3;2*1-5H,6H2,(H,9,10);1H/p-2.
What are the key properties of (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide?
(3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide has a molecular weight of 517.42 g/mol, XLogP of -2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-pyridinyl)methyl-trimethylazanium;bis(2-phenylacetate);bromide is sourced from PubChem (CID 23622314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).