bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate

C14H30Cl2N2O8 — CID 175565794

IUPACbis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate
SMILESC[N+](C)(C)CCOCl.C[N+](C)(C)CCOCl.O=C([O-])C(O)C(O)C(=O)[O-]
InChIInChI=1S/2C5H13ClNO.C4H6O6/c2*1-7(2,3)4-5-8-6;5-1(3(7)8)2(6)4(9)10/h2*4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKeyONAWJJOLGMUFQS-UHFFFAOYSA-L
MW425.31 g/mol
LogP-3.07
Rot. Bonds9

About bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate

bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate (PubChem CID 175565794) has the molecular formula C14H30Cl2N2O8 and a molecular weight of 425.31 g/mol. Its IUPAC name is bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate
PubChem CID175565794
Molecular FormulaC14H30Cl2N2O8
Molecular Weight425.31 g/mol
Exact Mass424.14
IUPAC Namebis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate
SMILESC[N+](C)(C)CCOCl.C[N+](C)(C)CCOCl.O=C([O-])C(O)C(O)C(=O)[O-]
InChIInChI=1S/2C5H13ClNO.C4H6O6/c2*1-7(2,3)4-5-8-6;5-1(3(7)8)2(6)4(9)10/h2*4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKeyONAWJJOLGMUFQS-UHFFFAOYSA-L
XLogP-3.07
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 5-3.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2,3,4-trihydroxy-4-oxobutanoate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
CID 21321647
2,3-dihydroxybutanedioate;manganese(2+)
CID 22027285
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
CID 175886232
2,3-dihydroxybutanedioate
CID 19608871
2,3-dihydroxy-4-(trimethylazaniumyl)butanoate
CID 74335503
2-[carboxy(chloro)methoxy]ethyl-trimethylazanium
CID 175461532
2-[carboxy(chloro)methoxy]ethyl-trimethylazanium chloride
CID 175461531
2-hydroxyethyl(trimethyl)azanium;2-hydroxypropanoate
CID 10313496
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
dibismuth;tris((2R,3R)-2,3-dihydroxybutanedioate)
CID 3080629
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium;2-hydroxyethyl(trimethyl)azanium
CID 118341268
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752

Frequently Asked Questions

What is the IUPAC name of bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate?
The IUPAC name of bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate (CID 175565794) is bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate.
What is the SMILES notation for bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate?
The canonical SMILES for bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate is C[N+](C)(C)CCOCl.C[N+](C)(C)CCOCl.O=C([O-])C(O)C(O)C(=O)[O-].
What is the InChIKey of bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate?
The InChIKey is ONAWJJOLGMUFQS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H13ClNO.C4H6O6/c2*1-7(2,3)4-5-8-6;5-1(3(7)8)2(6)4(9)10/h2*4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q2*+1;/p-2.
What are the key properties of bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate?
bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate has a molecular weight of 425.31 g/mol, XLogP of -3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chlorooxyethyl(trimethyl)azanium);2,3-dihydroxybutanedioate is sourced from PubChem (CID 175565794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).