2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium

C18H36N2O12+2 — CID 175886232

IUPAC2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)C(O)C(O)C(=O)O.C[N+](C)(C)CCOC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/2C9H17NO6/c2*1-10(2,3)4-5-16-9(15)7(12)6(11)8(13)14/h2*6-7,11-12H,4-5H2,1-3H3/p+2
InChIKeyVVATWKWJVITVBF-UHFFFAOYSA-P
MW472.49 g/mol
LogP-3.92
Rot. Bonds12

About 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium

2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium (PubChem CID 175886232) has the molecular formula C18H36N2O12+2 and a molecular weight of 472.49 g/mol. Its IUPAC name is 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
PubChem CID175886232
Molecular FormulaC18H36N2O12+2
Molecular Weight472.49 g/mol
Exact Mass472.23
IUPAC Name2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOC(=O)C(O)C(O)C(=O)O.C[N+](C)(C)CCOC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/2C9H17NO6/c2*1-10(2,3)4-5-16-9(15)7(12)6(11)8(13)14/h2*6-7,11-12H,4-5H2,1-3H3/p+2
InChIKeyVVATWKWJVITVBF-UHFFFAOYSA-P
XLogP-3.92
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 5-3.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium
CID 118341268
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
CID 3028000
2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid
CID 86107122
trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium
CID 20759371
2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium
CID 89422124
bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
CID 21321647
bis((2S,3S)-2,3-dihydroxybutanedioic acid);ethane-1,2-diamine
CID 133126863
(2S,3S)-2,3-dihydroxybutanedioic acid;ethane-1,2-diamine
CID 57365622
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium?
The IUPAC name of 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium (CID 175886232) is 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium.
What is the SMILES notation for 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium?
The canonical SMILES for 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium is C[N+](C)(C)CCOC(=O)C(O)C(O)C(=O)O.C[N+](C)(C)CCOC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium?
The InChIKey is VVATWKWJVITVBF-UHFFFAOYSA-P. The full InChI is InChI=1S/2C9H17NO6/c2*1-10(2,3)4-5-16-9(15)7(12)6(11)8(13)14/h2*6-7,11-12H,4-5H2,1-3H3/p+2.
What are the key properties of 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium?
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium has a molecular weight of 472.49 g/mol, XLogP of -3.92, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium is sourced from PubChem (CID 175886232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).