3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium

C6H17N2O+ — CID 58091999

IUPAC3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium
SMILESC[N+](C)([13CH3])[13CH2][13CH2][13CH2]ON
InChIInChI=1S/C6H17N2O/c1-8(2,3)5-4-6-9-7/h4-7H2,1-3H3/q+1/i1+1,4+1,5+1,6+1
InChIKeyQVIKARDLNJZIDR-WMPIHMMDSA-N
MW137.18 g/mol
LogP-0.03
Rot. Bonds4

About 3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium

3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium (PubChem CID 58091999) has the molecular formula C6H17N2O+ and a molecular weight of 137.18 g/mol. Its IUPAC name is 3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium.

Molecular Properties

Compound Name3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium
PubChem CID58091999
Molecular FormulaC6H17N2O+
Molecular Weight137.18 g/mol
Exact Mass137.15
IUPAC Name3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium
SMILESC[N+](C)([13CH3])[13CH2][13CH2][13CH2]ON
InChIInChI=1S/C6H17N2O/c1-8(2,3)5-4-6-9-7/h4-7H2,1-3H3/q+1/i1+1,4+1,5+1,6+1
InChIKeyQVIKARDLNJZIDR-WMPIHMMDSA-N
XLogP-0.03
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium?
The IUPAC name of 3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium (CID 58091999) is 3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium.
What is the SMILES notation for 3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium?
The canonical SMILES for 3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium is C[N+](C)([13CH3])[13CH2][13CH2][13CH2]ON.
What is the InChIKey of 3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium?
The InChIKey is QVIKARDLNJZIDR-WMPIHMMDSA-N. The full InChI is InChI=1S/C6H17N2O/c1-8(2,3)5-4-6-9-7/h4-7H2,1-3H3/q+1/i1+1,4+1,5+1,6+1.
What are the key properties of 3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium?
3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium has a molecular weight of 137.18 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminooxy(1,2,3-13C3)propyl-dimethyl-(113C)methylazanium is sourced from PubChem (CID 58091999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).