2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium

C14H32N2O7+2 — CID 118341268

IUPAC2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCOC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H17NO6.C5H14NO/c1-10(2,3)4-5-16-9(15)7(12)6(11)8(13)14;1-6(2,3)4-5-7/h6-7,11-12H,4-5H2,1-3H3;7H,4-5H2,1-3H3/q;+1/p+1
InChIKeyVINBQQKJARKYMI-UHFFFAOYSA-O
MW340.42 g/mol
LogP-2.27
Rot. Bonds8

About 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium

2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium (PubChem CID 118341268) has the molecular formula C14H32N2O7+2 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium
PubChem CID118341268
Molecular FormulaC14H32N2O7+2
Molecular Weight340.42 g/mol
Exact Mass340.22
IUPAC Name2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium
SMILESC[N+](C)(C)CCO.C[N+](C)(C)CCOC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H17NO6.C5H14NO/c1-10(2,3)4-5-16-9(15)7(12)6(11)8(13)14;1-6(2,3)4-5-7/h6-7,11-12H,4-5H2,1-3H3;7H,4-5H2,1-3H3/q;+1/p+1
InChIKeyVINBQQKJARKYMI-UHFFFAOYSA-O
XLogP-2.27
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 5-2.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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
CID 175886232
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 155059662
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 175376086
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
[(2R)-2-acetyloxy-3-carboxypropyl]-trimethylazanium;2,3-dihydroxybutanedioic acid;2-hydroxyethyl(trimethyl)azanium
CID 11952950
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
2-hydroxyethyl(trimethyl)azanium;hydroxylamine
CID 86628599
2,3-dihydroxy-4-(2-hydroxyethoxy)-4-oxobutanoic acid;ethoxyethane;bis(prop-1-ene)
CID 173084491
2-hydroxyethyl(trimethyl)azanium;urea;hydroxide
CID 175396514
2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
CID 3028000
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium (CID 118341268) is 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium is C[N+](C)(C)CCO.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;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is VINBQQKJARKYMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO6.C5H14NO/c1-10(2,3)4-5-16-9(15)7(12)6(11)8(13)14;1-6(2,3)4-5-7/h6-7,11-12H,4-5H2,1-3H3;7H,4-5H2,1-3H3/q;+1/p+1.
What are the key properties of 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium?
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 340.42 g/mol, XLogP of -2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 118341268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).