2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide

C11H16INO3 — CID 171375929

IUPAC2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide
SMILESC[N+](C)(C)CC(=O)c1ccc([O-])c(O)c1.I
InChIInChI=1S/C11H15NO3.HI/c1-12(2,3)7-11(15)8-4-5-9(13)10(14)6-8;/h4-6H,7H2,1-3H3,(H-,13,14,15);1H
InChIKeyRZFDCVOWEDIVKQ-UHFFFAOYSA-N
MW337.16 g/mol
LogP0.97
Rot. Bonds3

About 2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide

2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide (PubChem CID 171375929) has the molecular formula C11H16INO3 and a molecular weight of 337.16 g/mol. Its IUPAC name is 2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide.

Molecular Properties

Compound Name2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide
PubChem CID171375929
Molecular FormulaC11H16INO3
Molecular Weight337.16 g/mol
Exact Mass337.02
IUPAC Name2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide
SMILESC[N+](C)(C)CC(=O)c1ccc([O-])c(O)c1.I
InChIInChI=1S/C11H15NO3.HI/c1-12(2,3)7-11(15)8-4-5-9(13)10(14)6-8;/h4-6H,7H2,1-3H3,(H-,13,14,15);1H
InChIKeyRZFDCVOWEDIVKQ-UHFFFAOYSA-N
XLogP0.97
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(4-carboxy-2-hydroxyphenolate)
CID 68865132
trimethyl(phenacyl)azanium chloride
CID 10443212
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-tri(propan-2-yl)azanium
CID 176583046
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylazanium
CID 4866773
1-(3,4-dihydroxyphenyl)-2-sulfanylethanone
CID 168916291
[2-(3,4-dihydroxyphenyl)-2-oxoethyl]azanium
CID 168916285
1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
4-carboxy-2-hydroxyphenolate;2-[5-[(3R)-dithiolan-3-yl]pentanoyloxy]ethyl-trimethylazanium
CID 161079800
1-(3,4-dihydroxyphenyl)-3-hydroxypropan-1-one
CID 57446925
4-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetyl]-2-hydroxyphenolate
CID 4566697
methyl 4-(4-fluoro-3-hydroxyphenyl)-2,4-dioxobutanoate
CID 121320590
2-chloro-1-(3-hydroxy-4-methoxyphenyl)ethanone
CID 15110269

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide?
The IUPAC name of 2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide (CID 171375929) is 2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide.
What is the SMILES notation for 2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide?
The canonical SMILES for 2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide is C[N+](C)(C)CC(=O)c1ccc([O-])c(O)c1.I.
What is the InChIKey of 2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide?
The InChIKey is RZFDCVOWEDIVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.HI/c1-12(2,3)7-11(15)8-4-5-9(13)10(14)6-8;/h4-6H,7H2,1-3H3,(H-,13,14,15);1H.
What are the key properties of 2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide?
2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide has a molecular weight of 337.16 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[2-(trimethylazaniumyl)acetyl]phenolate;hydroiodide is sourced from PubChem (CID 171375929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).