[(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium

C13H26NO4+ — CID 169441256

IUPAC[(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium
SMILES[2H]C([2H])([2H])CCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1/i1D3
InChIKeyVVPRQWTYSNDTEA-KMKPOHAJSA-O
MW263.37 g/mol
LogP1.66
Rot. Bonds10

About [(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium

[(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium (PubChem CID 169441256) has the molecular formula C13H26NO4+ and a molecular weight of 263.37 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium
PubChem CID169441256
Molecular FormulaC13H26NO4+
Molecular Weight263.37 g/mol
Exact Mass263.20
IUPAC Name[(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium
SMILES[2H]C([2H])([2H])CCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1/i1D3
InChIKeyVVPRQWTYSNDTEA-KMKPOHAJSA-O
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-carboxy-2-(12,12,12-trideuteriododecanoyloxy)propyl]-trimethylazanium
CID 131668305
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437
[(2R)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium chloride
CID 121235234
(3-carboxy-2-decanoyloxypropyl)-trimethylazanium chloride
CID 24802062
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
(3R)-3-(14,14,14-trideuteriotetradecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002992
(3R)-3-(16,16,16-trideuteriohexadecanoyloxy)-4-(trimethylazaniumyl)butanoate;hydrochloride
CID 173002993
[3-carboxy-2-(6-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 156962353
[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
CID 156962429
[3-carboxy-2-(12-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 53481633

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium (CID 169441256) is [(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium is [2H]C([2H])([2H])CCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium?
The InChIKey is VVPRQWTYSNDTEA-KMKPOHAJSA-O. The full InChI is InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1/i1D3.
What are the key properties of [(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium?
[(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium has a molecular weight of 263.37 g/mol, XLogP of 1.66, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(6,6,6-trideuteriohexanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 169441256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).