(3-carboxy-2-deuteriooxypropyl)-trimethylazanium

C7H16NO3+ — CID 175998575

IUPAC(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
SMILES[2H]OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/i9D
InChIKeyPHIQHXFUZVPYII-QOWOAITPSA-O
MW163.22 g/mol
LogP-0.47
Rot. Bonds5

About (3-carboxy-2-deuteriooxypropyl)-trimethylazanium

(3-carboxy-2-deuteriooxypropyl)-trimethylazanium (PubChem CID 175998575) has the molecular formula C7H16NO3+ and a molecular weight of 163.22 g/mol. Its IUPAC name is (3-carboxy-2-deuteriooxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
PubChem CID175998575
Molecular FormulaC7H16NO3+
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
SMILES[2H]OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/i9D
InChIKeyPHIQHXFUZVPYII-QOWOAITPSA-O
XLogP-0.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
[(2S)-3-carboxy-2-hydroxypropyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162343685
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
CID 46216017
butanoic acid;[(2S)-3-carboxy-2-hydroxypropyl]-trimethylazanium
CID 10131180
(3-carboxy-2-hydroxypropyl)-trimethylazanium;3-carboxyprop-2-enyl(trimethyl)azanium
CID 87774567
(3-carboxy-2-hydroxypropyl)-trimethylazanium;4-hydroxy-4-oxobut-2-enoate
CID 75110711
3-hydroxy-4-(trimethylazaniumyl)butanoate;3-methylpentanedioic acid
CID 174950972
[(2R)-3-carboxy-1,1-dideuterio-2-hydroxypropyl]-tris(trideuteriomethyl)azanium
CID 46214500
[(2R)-4-chloro-2-hydroxy-4-oxobutyl]-trimethylazanium
CID 102394239
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-trimethylazanium
CID 59324227
(3-carboxy-2-methoxypropyl)-trimethylazanium
CID 10219645
3-hydroxypentanoic acid;methanol
CID 174973747

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-deuteriooxypropyl)-trimethylazanium?
The IUPAC name of (3-carboxy-2-deuteriooxypropyl)-trimethylazanium (CID 175998575) is (3-carboxy-2-deuteriooxypropyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-2-deuteriooxypropyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-2-deuteriooxypropyl)-trimethylazanium is [2H]OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of (3-carboxy-2-deuteriooxypropyl)-trimethylazanium?
The InChIKey is PHIQHXFUZVPYII-QOWOAITPSA-O. The full InChI is InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/i9D.
What are the key properties of (3-carboxy-2-deuteriooxypropyl)-trimethylazanium?
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium has a molecular weight of 163.22 g/mol, XLogP of -0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-deuteriooxypropyl)-trimethylazanium is sourced from PubChem (CID 175998575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).