3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium

C6H17N2O+ — CID 58092009

IUPAC3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium
SMILESC[N+]([13CH3])([13CH3])[13CH2][13CH2]CON
InChIInChI=1S/C6H17N2O/c1-8(2,3)5-4-6-9-7/h4-7H2,1-3H3/q+1/i1+1,2+1,4+1,5+1
InChIKeyQVIKARDLNJZIDR-YCYHHJJGSA-N
MW137.18 g/mol
LogP-0.03
Rot. Bonds4

About 3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium

3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium (PubChem CID 58092009) has the molecular formula C6H17N2O+ and a molecular weight of 137.18 g/mol. Its IUPAC name is 3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium.

Molecular Properties

Compound Name3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium
PubChem CID58092009
Molecular FormulaC6H17N2O+
Molecular Weight137.18 g/mol
Exact Mass137.15
IUPAC Name3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium
SMILESC[N+]([13CH3])([13CH3])[13CH2][13CH2]CON
InChIInChI=1S/C6H17N2O/c1-8(2,3)5-4-6-9-7/h4-7H2,1-3H3/q+1/i1+1,2+1,4+1,5+1
InChIKeyQVIKARDLNJZIDR-YCYHHJJGSA-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(1,2-13C2)propyl-methyl-di((113C)methyl)azanium?
The IUPAC name of 3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium (CID 58092009) is 3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium.
What is the SMILES notation for 3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium?
The canonical SMILES for 3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium is C[N+]([13CH3])([13CH3])[13CH2][13CH2]CON.
What is the InChIKey of 3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium?
The InChIKey is QVIKARDLNJZIDR-YCYHHJJGSA-N. The full InChI is InChI=1S/C6H17N2O/c1-8(2,3)5-4-6-9-7/h4-7H2,1-3H3/q+1/i1+1,2+1,4+1,5+1.
What are the key properties of 3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium?
3-aminooxy(1,2-13C2)propyl-methyl-di((113C)methyl)azanium 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(1,2-13C2)propyl-methyl-di((113C)methyl)azanium is sourced from PubChem (CID 58092009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).