[carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium

C5H12NO2+ — CID 51038298

IUPAC[carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium
SMILES[2H]C[N+](C[2H])(C[2H])[13C]([2H])([2H])C(=O)O
InChIInChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1/i1D,2D,3D,4+1D2
InChIKeyKWIUHFFTVRNATP-DTHIRTBQSA-O
MW124.18 g/mol
LogP-0.22
Rot. Bonds5

About [carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium

[carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium (PubChem CID 51038298) has the molecular formula C5H12NO2+ and a molecular weight of 124.18 g/mol. Its IUPAC name is [carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium.

Molecular Properties

Compound Name[carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium
PubChem CID51038298
Molecular FormulaC5H12NO2+
Molecular Weight124.18 g/mol
Exact Mass124.12
IUPAC Name[carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium
SMILES[2H]C[N+](C[2H])(C[2H])[13C]([2H])([2H])C(=O)O
InChIInChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1/i1D,2D,3D,4+1D2
InChIKeyKWIUHFFTVRNATP-DTHIRTBQSA-O
XLogP-0.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-dideuteriobutanedioic acid
CID 11116041
2-deuteriopropanoic acid;yttrium
CID 59959349
[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
CID 46214500
2,2,3,3-tetradeuteriobutanedioic acid
CID 12998487
Sodium acetate-D3 99+ atom % D
CID 131873492
CID 131878087
CID 131878087
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium
CID 175784961
CID 158189288
CID 158189288
(2R)-2,3,3,4-tetradeuterio-4-methylpentanoic acid
CID 157418219
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-trimethylazanium
CID 59324227
2,2-dideuterio-3-methylbutanoic acid
CID 10844347
[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685

Frequently Asked Questions

What is the IUPAC name of [carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium?
The IUPAC name of [carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium (CID 51038298) is [carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium.
What is the SMILES notation for [carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium?
The canonical SMILES for [carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium is [2H]C[N+](C[2H])(C[2H])[13C]([2H])([2H])C(=O)O.
What is the InChIKey of [carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium?
The InChIKey is KWIUHFFTVRNATP-DTHIRTBQSA-O. The full InChI is InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1/i1D,2D,3D,4+1D2.
What are the key properties of [carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium?
[carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium has a molecular weight of 124.18 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy(dideuterio)(113C)methyl]-tris(deuteriomethyl)azanium is sourced from PubChem (CID 51038298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).