(2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium)

C12H18N4O6 — CID 138454495

IUPAC(2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium)
SMILESCc1[nH]cc[nH+]1.Cc1[nH]cc[nH+]1.O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-]
InChIInChI=1S/2C4H6N2.C4H6O6/c2*1-4-5-2-3-6-4;5-1(3(7)8)2(6)4(9)10/h2*2-3H,1H3,(H,5,6);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..0/s1
InChIKeyYBWIGMUTHSWLAQ-RNKHSWPKSA-N
MW314.30 g/mol
LogP-4.52
Rot. Bonds3

About (2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium)

(2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium) (PubChem CID 138454495) has the molecular formula C12H18N4O6 and a molecular weight of 314.30 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium).

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium)
PubChem CID138454495
Molecular FormulaC12H18N4O6
Molecular Weight314.30 g/mol
Exact Mass314.12
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium)
SMILESCc1[nH]cc[nH+]1.Cc1[nH]cc[nH+]1.O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-]
InChIInChI=1S/2C4H6N2.C4H6O6/c2*1-4-5-2-3-6-4;5-1(3(7)8)2(6)4(9)10/h2*2-3H,1H3,(H,5,6);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..0/s1
InChIKeyYBWIGMUTHSWLAQ-RNKHSWPKSA-N
XLogP-4.52
TPSA180.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 5-4.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium)?
The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium) (CID 138454495) is (2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium).
What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium)?
The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium) is Cc1[nH]cc[nH+]1.Cc1[nH]cc[nH+]1.O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-].
What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium)?
The InChIKey is YBWIGMUTHSWLAQ-RNKHSWPKSA-N. The full InChI is InChI=1S/2C4H6N2.C4H6O6/c2*1-4-5-2-3-6-4;5-1(3(7)8)2(6)4(9)10/h2*2-3H,1H3,(H,5,6);1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..0/s1.
What are the key properties of (2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium)?
(2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium) has a molecular weight of 314.30 g/mol, XLogP of -4.52, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxybutanedioate;bis(2-methyl-1H-imidazol-3-ium) is sourced from PubChem (CID 138454495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).