N-(trimethylazaniumyl)oxymethanamine oxide

C4H13N2O2+ — CID 163415913

IUPACN-(trimethylazaniumyl)oxymethanamine oxide
SMILESC[NH+]([O-])O[N+](C)(C)C
InChIInChI=1S/C4H13N2O2/c1-5(7)8-6(2,3)4/h5H,1-4H3/q+1
InChIKeyMPOVGNPKJANCQC-UHFFFAOYSA-N
MW121.16 g/mol
LogP-1.45
Rot. Bonds2

About N-(trimethylazaniumyl)oxymethanamine oxide

N-(trimethylazaniumyl)oxymethanamine oxide (PubChem CID 163415913) has the molecular formula C4H13N2O2+ and a molecular weight of 121.16 g/mol. Its IUPAC name is N-(trimethylazaniumyl)oxymethanamine oxide.

Molecular Properties

Compound NameN-(trimethylazaniumyl)oxymethanamine oxide
PubChem CID163415913
Molecular FormulaC4H13N2O2+
Molecular Weight121.16 g/mol
Exact Mass121.10
IUPAC NameN-(trimethylazaniumyl)oxymethanamine oxide
SMILESC[NH+]([O-])O[N+](C)(C)C
InChIInChI=1S/C4H13N2O2/c1-5(7)8-6(2,3)4/h5H,1-4H3/q+1
InChIKeyMPOVGNPKJANCQC-UHFFFAOYSA-N
XLogP-1.45
TPSA36.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(trimethylazaniumyl)oxymethanamine oxide?
The IUPAC name of N-(trimethylazaniumyl)oxymethanamine oxide (CID 163415913) is N-(trimethylazaniumyl)oxymethanamine oxide.
What is the SMILES notation for N-(trimethylazaniumyl)oxymethanamine oxide?
The canonical SMILES for N-(trimethylazaniumyl)oxymethanamine oxide is C[NH+]([O-])O[N+](C)(C)C.
What is the InChIKey of N-(trimethylazaniumyl)oxymethanamine oxide?
The InChIKey is MPOVGNPKJANCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N2O2/c1-5(7)8-6(2,3)4/h5H,1-4H3/q+1.
What are the key properties of N-(trimethylazaniumyl)oxymethanamine oxide?
N-(trimethylazaniumyl)oxymethanamine oxide has a molecular weight of 121.16 g/mol, XLogP of -1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trimethylazaniumyl)oxymethanamine oxide is sourced from PubChem (CID 163415913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).