bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate)

C28H48N4O20 — CID 139063651

IUPACbis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate)
SMILESC1C[NH+]2CC[NH+]1CC2.C1C[NH+]2CC[NH+]1CC2.O=C(O)C[C@@H](O)C(=O)[O-].O=C(O)C[C@@H](O)C(=O)[O-].O=C(O)C[C@@H](O)C(=O)[O-].O=C(O)C[C@@H](O)C(=O)[O-]
InChIInChI=1S/2C6H12N2.4C4H6O5/c2*1-2-8-5-3-7(1)4-6-8;4*5-2(4(8)9)1-3(6)7/h2*1-6H2;4*2,5H,1H2,(H,6,7)(H,8,9)/t;;4*2-/m..1111/s1
InChIKeyGYIKJUFMPYRSIB-CRPQDMEMSA-N
MW760.70 g/mol
LogP-16.15
Rot. Bonds12

About bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate)

bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate) (PubChem CID 139063651) has the molecular formula C28H48N4O20 and a molecular weight of 760.70 g/mol. Its IUPAC name is bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate).

Molecular Properties

Compound Namebis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate)
PubChem CID139063651
Molecular FormulaC28H48N4O20
Molecular Weight760.70 g/mol
Exact Mass760.29
IUPAC Namebis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate)
SMILESC1C[NH+]2CC[NH+]1CC2.C1C[NH+]2CC[NH+]1CC2.O=C(O)C[C@@H](O)C(=O)[O-].O=C(O)C[C@@H](O)C(=O)[O-].O=C(O)C[C@@H](O)C(=O)[O-].O=C(O)C[C@@H](O)C(=O)[O-]
InChIInChI=1S/2C6H12N2.4C4H6O5/c2*1-2-8-5-3-7(1)4-6-8;4*5-2(4(8)9)1-3(6)7/h2*1-6H2;4*2,5H,1H2,(H,6,7)(H,8,9)/t;;4*2-/m..1111/s1
InChIKeyGYIKJUFMPYRSIB-CRPQDMEMSA-N
XLogP-16.15
TPSA408.40 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.70
LogP ≤ 5-16.15
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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Related Compounds

zinc;azane;bis(2,4-dihydroxy-4-oxobutanoate)
CID 173017583
disilver;2-hydroxybutanedioate
CID 14299093
tris(2-hydroxybutanedioate);bis(yttrium(3+))
CID 173103435
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
tris(2-hydroxybutanedioate);bis(terbium(3+))
CID 173160363
cadmium(2+);2-hydroxybutanedioate
CID 87607349
lithium;2,4-dihydroxy-4-oxobutanoate;methyl prop-2-enoate
CID 174803207
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
calcium;hydron;bis(2-hydroxybutanedioate)
CID 165411854
2-hydroxybutanedioate;oxozirconium(2+)
CID 87184139
sodium;2-hydroxybutanedioate;dihydrate
CID 22761792
2,4-dihydroxy-4-oxobutanoate;triethyl(hexadecyl)azanium
CID 173458188

Frequently Asked Questions

What is the IUPAC name of bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate)?
The IUPAC name of bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate) (CID 139063651) is bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate).
What is the SMILES notation for bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate)?
The canonical SMILES for bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate) is C1C[NH+]2CC[NH+]1CC2.C1C[NH+]2CC[NH+]1CC2.O=C(O)C[C@@H](O)C(=O)[O-].O=C(O)C[C@@H](O)C(=O)[O-].O=C(O)C[C@@H](O)C(=O)[O-].O=C(O)C[C@@H](O)C(=O)[O-].
What is the InChIKey of bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate)?
The InChIKey is GYIKJUFMPYRSIB-CRPQDMEMSA-N. The full InChI is InChI=1S/2C6H12N2.4C4H6O5/c2*1-2-8-5-3-7(1)4-6-8;4*5-2(4(8)9)1-3(6)7/h2*1-6H2;4*2,5H,1H2,(H,6,7)(H,8,9)/t;;4*2-/m..1111/s1.
What are the key properties of bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate)?
bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate) has a molecular weight of 760.70 g/mol, XLogP of -16.15, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,4-diazoniabicyclo[2.2.2]octane);tetrakis((2R)-2,4-dihydroxy-4-oxobutanoate) is sourced from PubChem (CID 139063651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).