diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)

C18H32N2O24Zr — CID 173362529

IUPACdiazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)
SMILESO=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[NH4+].[NH4+].[Zr+4]
InChIInChI=1S/3C6H10O8.2H3N.Zr/c3*7-1(3(9)5(11)12)2(8)4(10)6(13)14;;;/h3*1-4,7-10H,(H,11,12)(H,13,14);2*1H3;/q;;;;;+4/p-4/t3*1-,2-,3-,4+;;;/m000.../s1
InChIKeyLARDMBAYSUCNNM-LZJXHEAKSA-J
MW751.67 g/mol
LogP-17.46
Rot. Bonds15

About diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)

diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+) (PubChem CID 173362529) has the molecular formula C18H32N2O24Zr and a molecular weight of 751.67 g/mol. Its IUPAC name is diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+).

Molecular Properties

Compound Namediazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)
PubChem CID173362529
Molecular FormulaC18H32N2O24Zr
Molecular Weight751.67 g/mol
Exact Mass750.04
IUPAC Namediazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)
SMILESO=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[NH4+].[NH4+].[Zr+4]
InChIInChI=1S/3C6H10O8.2H3N.Zr/c3*7-1(3(9)5(11)12)2(8)4(10)6(13)14;;;/h3*1-4,7-10H,(H,11,12)(H,13,14);2*1H3;/q;;;;;+4/p-4/t3*1-,2-,3-,4+;;;/m000.../s1
InChIKeyLARDMBAYSUCNNM-LZJXHEAKSA-J
XLogP-17.46
TPSA556.54 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.67
LogP ≤ 5-17.46
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Analyze diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+) with MolForge

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Related Compounds

(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11988282
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 5288393
calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 54675058
bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate)
CID 11377634
iron(2+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11701673
technetium(4+);bis((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate)
CID 159200130
lithium;sodium;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 140580975
potassium;hydron;2,3,4,5-tetrahydroxyhexanedioate
CID 19073829
dilithium;(2R,4S)-2,3,4-trihydroxypentanedioate
CID 140580978
potassium (2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate
CID 23674495
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
CID 23618074
CID 23618074

Frequently Asked Questions

What is the IUPAC name of diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)?
The IUPAC name of diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+) (CID 173362529) is diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+).
What is the SMILES notation for diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)?
The canonical SMILES for diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+) is O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-].[NH4+].[NH4+].[Zr+4].
What is the InChIKey of diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)?
The InChIKey is LARDMBAYSUCNNM-LZJXHEAKSA-J. The full InChI is InChI=1S/3C6H10O8.2H3N.Zr/c3*7-1(3(9)5(11)12)2(8)4(10)6(13)14;;;/h3*1-4,7-10H,(H,11,12)(H,13,14);2*1H3;/q;;;;;+4/p-4/t3*1-,2-,3-,4+;;;/m000.../s1.
What are the key properties of diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+)?
diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+) has a molecular weight of 751.67 g/mol, XLogP of -17.46, 15 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate);zirconium(4+) is sourced from PubChem (CID 173362529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).