bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate

C16H20Cl2N2O7 — CID 177256047

IUPACbis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate
SMILESO.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[NH3+]c1ccc(Cl)cc1.[NH3+]c1ccc(Cl)cc1
InChIInChI=1S/2C6H6ClN.C4H6O6.H2O/c2*7-5-1-3-6(8)4-2-5;5-1(3(7)8)2(6)4(9)10;/h2*1-4H,8H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t;;1-,2-;/m..1./s1
InChIKeyJCUFAHZGYQIWNE-JUIVJLJXSA-N
MW423.25 g/mol
LogP-3.19
Rot. Bonds3

About bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate

bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate (PubChem CID 177256047) has the molecular formula C16H20Cl2N2O7 and a molecular weight of 423.25 g/mol. Its IUPAC name is bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate.

Molecular Properties

Compound Namebis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate
PubChem CID177256047
Molecular FormulaC16H20Cl2N2O7
Molecular Weight423.25 g/mol
Exact Mass422.06
IUPAC Namebis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate
SMILESO.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[NH3+]c1ccc(Cl)cc1.[NH3+]c1ccc(Cl)cc1
InChIInChI=1S/2C6H6ClN.C4H6O6.H2O/c2*7-5-1-3-6(8)4-2-5;5-1(3(7)8)2(6)4(9)10;/h2*1-4H,8H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t;;1-,2-;/m..1./s1
InChIKeyJCUFAHZGYQIWNE-JUIVJLJXSA-N
XLogP-3.19
TPSA207.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.25
LogP ≤ 5-3.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate?
The IUPAC name of bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate (CID 177256047) is bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate.
What is the SMILES notation for bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate?
The canonical SMILES for bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate is O.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[NH3+]c1ccc(Cl)cc1.[NH3+]c1ccc(Cl)cc1.
What is the InChIKey of bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate?
The InChIKey is JCUFAHZGYQIWNE-JUIVJLJXSA-N. The full InChI is InChI=1S/2C6H6ClN.C4H6O6.H2O/c2*7-5-1-3-6(8)4-2-5;5-1(3(7)8)2(6)4(9)10;/h2*1-4H,8H2;1-2,5-6H,(H,7,8)(H,9,10);1H2/t;;1-,2-;/m..1./s1.
What are the key properties of bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate?
bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate has a molecular weight of 423.25 g/mol, XLogP of -3.19, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-chlorophenyl)azanium);(2R,3R)-2,3-dihydroxybutanedioate;hydrate is sourced from PubChem (CID 177256047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).