(2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium

C6H12NO5+ — CID 141434468

IUPAC(2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium
SMILESC[N+](C)(C)COC(=O)C(=O)OO
InChIInChI=1S/C6H11NO5/c1-7(2,3)4-11-5(8)6(9)12-10/h4H2,1-3H3/p+1
InChIKeyZNZOLDFQZVOINF-UHFFFAOYSA-O
MW178.16 g/mol
LogP-0.79
Rot. Bonds2

About (2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium

(2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium (PubChem CID 141434468) has the molecular formula C6H12NO5+ and a molecular weight of 178.16 g/mol. Its IUPAC name is (2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium.

Molecular Properties

Compound Name(2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium
PubChem CID141434468
Molecular FormulaC6H12NO5+
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name(2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium
SMILESC[N+](C)(C)COC(=O)C(=O)OO
InChIInChI=1S/C6H11NO5/c1-7(2,3)4-11-5(8)6(9)12-10/h4H2,1-3H3/p+1
InChIKeyZNZOLDFQZVOINF-UHFFFAOYSA-O
XLogP-0.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

deuterium monohydride;trimethyl(2-methylprop-2-enoyloxymethyl)azanium
CID 158402875
hydroperoxymethyl(trimethyl)azanium
CID 90475763
heptadecanoyloxymethyl(trimethyl)azanium
CID 71442108
trimethyl(octanoyloxymethyl)azanium
CID 20552758
methane;2-methylbutanamide;trimethyl(2-methylbutanoyloxymethyl)azanium
CID 160768810
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266
2-oxo-2-(trioxidanyl)ethaneperoxoic acid
CID 172638693
CID 159370772
CID 159370772
CID 172865119
CID 172865119
(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium
CID 58805543
2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate
CID 22947974
ethane-1,2-diol;2-methylprop-2-eneperoxoic acid
CID 87450882

Frequently Asked Questions

What is the IUPAC name of (2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium?
The IUPAC name of (2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium (CID 141434468) is (2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium.
What is the SMILES notation for (2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium?
The canonical SMILES for (2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium is C[N+](C)(C)COC(=O)C(=O)OO.
What is the InChIKey of (2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium?
The InChIKey is ZNZOLDFQZVOINF-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11NO5/c1-7(2,3)4-11-5(8)6(9)12-10/h4H2,1-3H3/p+1.
What are the key properties of (2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium?
(2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium has a molecular weight of 178.16 g/mol, XLogP of -0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium is sourced from PubChem (CID 141434468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).