azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate

C8H12CeNO12 — CID 90475534

IUPACazanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
SMILESO=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[Ce+3].[NH4+]
InChIInChI=1S/2C4H6O6.Ce.H3N/c2*5-1(3(7)8)2(6)4(9)10;;/h2*1-2,5-6H,(H,7,8)(H,9,10);;1H3/q;;+3;/p-3/t1-,2-;;;/m1.../s1
InChIKeyHTBGDGZQVPRWCW-QXMMYYGRSA-K
MW454.30 g/mol
LogP-9.21
Rot. Bonds6

About azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate

azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate (PubChem CID 90475534) has the molecular formula C8H12CeNO12 and a molecular weight of 454.30 g/mol. Its IUPAC name is azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Nameazanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
PubChem CID90475534
Molecular FormulaC8H12CeNO12
Molecular Weight454.30 g/mol
Exact Mass453.94
IUPAC Nameazanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
SMILESO=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[Ce+3].[NH4+]
InChIInChI=1S/2C4H6O6.Ce.H3N/c2*5-1(3(7)8)2(6)4(9)10;;/h2*1-2,5-6H,(H,7,8)(H,9,10);;1H3/q;;+3;/p-3/t1-,2-;;;/m1.../s1
InChIKeyHTBGDGZQVPRWCW-QXMMYYGRSA-K
XLogP-9.21
TPSA277.94 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.30
LogP ≤ 5-9.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Related Compounds

azanium;2,3-dihydroxybutanedioate;iron(3+)
CID 22027283
2,3-dihydroxybutanedioate
CID 19608871
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
dibismuth;tris((2R,3R)-2,3-dihydroxybutanedioate)
CID 3080629
2,3-dihydroxybutanedioate;manganese(2+)
CID 22027285
azanium;potassium;sodium;2,3-dihydroxybutanedioate;chloride
CID 160595070
azanium 2,3,4-trihydroxy-4-oxobutanoate
CID 6432315
sodium;2,3-dihydroxybutanedioate;nickel(2+)
CID 159221608
dibismuth;tris(2,3-dihydroxybutanedioate);hexahydrate
CID 173203823
copper;2,3-dihydroxybutanedioate;tetrahydrate
CID 159915205
magnesium;disodium;2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate
CID 6452716
calcium;carbonic acid;2,3-dihydroxybutanedioate
CID 158616443

Frequently Asked Questions

What is the IUPAC name of azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate?
The IUPAC name of azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate (CID 90475534) is azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate.
What is the SMILES notation for azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate?
The canonical SMILES for azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate is O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[Ce+3].[NH4+].
What is the InChIKey of azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate?
The InChIKey is HTBGDGZQVPRWCW-QXMMYYGRSA-K. The full InChI is InChI=1S/2C4H6O6.Ce.H3N/c2*5-1(3(7)8)2(6)4(9)10;;/h2*1-2,5-6H,(H,7,8)(H,9,10);;1H3/q;;+3;/p-3/t1-,2-;;;/m1.../s1.
What are the key properties of azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate?
azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate has a molecular weight of 454.30 g/mol, XLogP of -9.21, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;cerium(3+);2,3-dihydroxybutanedioate;(2R,3R)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 90475534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).