hydroperoxymethyl(trimethyl)azanium

C4H12NO2+ — CID 90475763

IUPAChydroperoxymethyl(trimethyl)azanium
SMILESC[N+](C)(C)COO
InChIInChI=1S/C4H11NO2/c1-5(2,3)4-7-6/h4H2,1-3H3/p+1
InChIKeyYXRJRLZJKBTDTN-UHFFFAOYSA-O
MW106.14 g/mol
LogP0.14
Rot. Bonds2

About hydroperoxymethyl(trimethyl)azanium

hydroperoxymethyl(trimethyl)azanium (PubChem CID 90475763) has the molecular formula C4H12NO2+ and a molecular weight of 106.14 g/mol. Its IUPAC name is hydroperoxymethyl(trimethyl)azanium.

Molecular Properties

Compound Namehydroperoxymethyl(trimethyl)azanium
PubChem CID90475763
Molecular FormulaC4H12NO2+
Molecular Weight106.14 g/mol
Exact Mass106.09
IUPAC Namehydroperoxymethyl(trimethyl)azanium
SMILESC[N+](C)(C)COO
InChIInChI=1S/C4H11NO2/c1-5(2,3)4-7-6/h4H2,1-3H3/p+1
InChIKeyYXRJRLZJKBTDTN-UHFFFAOYSA-O
XLogP0.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.14
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

2-hydroperoxyethyl(trimethyl)azanium;sulfane
CID 174916235
(2-hydroperoxy-2-oxoacetyl)oxymethyl-trimethylazanium
CID 141434468
CID 172865119
CID 172865119
carboxymethyl (trimethylazaniumyl)methyl phosphate
CID 59318554
hydroperoxyethane;rhodium
CID 150435178
boranuide;hydroxymethyl(trimethyl)azanium
CID 141026951
hydroxymethyl(trimethyl)azanium hydroxide
CID 15559305
2-ethoxyethoxymethyl(trimethyl)azanium chloride
CID 170555157
trimethyl(prop-2-enoxymethyl)azanium iodide
CID 3026348
deuterium monohydride;trimethyl(2-methylprop-2-enoyloxymethyl)azanium
CID 158402875
1-hydroperoxy-1-tritioethane
CID 160895016
(2-hydroxy-2-sulfanylethyl)-trimethylazanium
CID 87329040

Frequently Asked Questions

What is the IUPAC name of hydroperoxymethyl(trimethyl)azanium?
The IUPAC name of hydroperoxymethyl(trimethyl)azanium (CID 90475763) is hydroperoxymethyl(trimethyl)azanium.
What is the SMILES notation for hydroperoxymethyl(trimethyl)azanium?
The canonical SMILES for hydroperoxymethyl(trimethyl)azanium is C[N+](C)(C)COO.
What is the InChIKey of hydroperoxymethyl(trimethyl)azanium?
The InChIKey is YXRJRLZJKBTDTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H11NO2/c1-5(2,3)4-7-6/h4H2,1-3H3/p+1.
What are the key properties of hydroperoxymethyl(trimethyl)azanium?
hydroperoxymethyl(trimethyl)azanium has a molecular weight of 106.14 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxymethyl(trimethyl)azanium is sourced from PubChem (CID 90475763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).