2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate

C11H22ClNO8 — CID 174215477

IUPAC2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate
SMILESC[N+](C)(C)CCOC(=O)CC(O)(CC(=O)O)C(=O)O.O.[Cl-]
InChIInChI=1S/C11H19NO7.ClH.H2O/c1-12(2,3)4-5-19-9(15)7-11(18,10(16)17)6-8(13)14;;/h18H,4-7H2,1-3H3,(H-,13,14,16,17);1H;1H2
InChIKeyZHHXPBSCOAEOBH-UHFFFAOYSA-N
MW331.75 g/mol
LogP-4.90
Rot. Bonds8

About 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate

2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate (PubChem CID 174215477) has the molecular formula C11H22ClNO8 and a molecular weight of 331.75 g/mol. Its IUPAC name is 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate.

Molecular Properties

Compound Name2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate
PubChem CID174215477
Molecular FormulaC11H22ClNO8
Molecular Weight331.75 g/mol
Exact Mass331.10
IUPAC Name2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate
SMILESC[N+](C)(C)CCOC(=O)CC(O)(CC(=O)O)C(=O)O.O.[Cl-]
InChIInChI=1S/C11H19NO7.ClH.H2O/c1-12(2,3)4-5-19-9(15)7-11(18,10(16)17)6-8(13)14;;/h18H,4-7H2,1-3H3,(H-,13,14,16,17);1H;1H2
InChIKeyZHHXPBSCOAEOBH-UHFFFAOYSA-N
XLogP-4.90
TPSA152.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 5-4.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;iron
CID 174882172
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
azane;2-hydroxy-2-[2-(2-hydroxyethoxy)-2-oxoethyl]butanedioic acid
CID 175234551
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
CID 54268654
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
CID 87726394
2-hydroxy-4-oxo-2-(2-oxo-2-propoxyethyl)-4-propoxybutanoic acid
CID 57202719

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate?
The IUPAC name of 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate (CID 174215477) is 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate.
What is the SMILES notation for 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate?
The canonical SMILES for 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate is C[N+](C)(C)CCOC(=O)CC(O)(CC(=O)O)C(=O)O.O.[Cl-].
What is the InChIKey of 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate?
The InChIKey is ZHHXPBSCOAEOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO7.ClH.H2O/c1-12(2,3)4-5-19-9(15)7-11(18,10(16)17)6-8(13)14;;/h18H,4-7H2,1-3H3,(H-,13,14,16,17);1H;1H2.
What are the key properties of 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate?
2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate has a molecular weight of 331.75 g/mol, XLogP of -4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dicarboxy-3-hydroxybutanoyl)oxyethyl-trimethylazanium;chloride;hydrate is sourced from PubChem (CID 174215477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).