(2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate

C13H26N2O13 — CID 139060828

IUPAC(2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate
SMILESC[C@@H]1C[NH2+]CC[NH2+]1.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C5H12N2.2C4H6O6.H2O/c1-5-4-6-2-3-7-5;2*5-1(3(7)8)2(6)4(9)10;/h5-7H,2-4H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10);1H2/t5-;2*1-,2-;/m100./s1
InChIKeyUDOAIPNJHWHRJU-URNBYBIXSA-N
MW418.35 g/mol
LogP-10.22
Rot. Bonds6

About (2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate

(2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate (PubChem CID 139060828) has the molecular formula C13H26N2O13 and a molecular weight of 418.35 g/mol. Its IUPAC name is (2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate.

Molecular Properties

Compound Name(2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate
PubChem CID139060828
Molecular FormulaC13H26N2O13
Molecular Weight418.35 g/mol
Exact Mass418.14
IUPAC Name(2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate
SMILESC[C@@H]1C[NH2+]CC[NH2+]1.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C5H12N2.2C4H6O6.H2O/c1-5-4-6-2-3-7-5;2*5-1(3(7)8)2(6)4(9)10;/h5-7H,2-4H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10);1H2/t5-;2*1-,2-;/m100./s1
InChIKeyUDOAIPNJHWHRJU-URNBYBIXSA-N
XLogP-10.22
TPSA300.50 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 5-10.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 24755569
methylazanium;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 139045346
chromium(3+);tris(2,3,4-trihydroxy-4-oxobutanoate)
CID 173015328
azanium 2,3,4-trihydroxy-4-oxobutanoate
CID 6432315
potassium;azane;(2R,3R)-2,3,4-trihydroxy-4-oxobutanoate
CID 102600774
CID 6378487
CID 6378487
sodium;oxobismuthanylium;bis(2,3,4-trihydroxy-4-oxobutanoate)
CID 158452904
sodium;2,3-dihydroxybutanedioic acid;hydrogen carbonate;hydrate
CID 162037080
dicalcium;bis(2,3-dihydroxybutanedioate);tetrahydrate
CID 159194146
copper(1+);2,3-dihydroxybutanedioate;hydrate
CID 22034457
calcium;2,3-dihydroxybutanedioate;hydrate
CID 161409159
copper;2,3-dihydroxybutanedioate;tetrahydrate
CID 159915205

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate?
The IUPAC name of (2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate (CID 139060828) is (2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate.
What is the SMILES notation for (2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate?
The canonical SMILES for (2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate is C[C@@H]1C[NH2+]CC[NH2+]1.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.O=C([O-])[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate?
The InChIKey is UDOAIPNJHWHRJU-URNBYBIXSA-N. The full InChI is InChI=1S/C5H12N2.2C4H6O6.H2O/c1-5-4-6-2-3-7-5;2*5-1(3(7)8)2(6)4(9)10;/h5-7H,2-4H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10);1H2/t5-;2*1-,2-;/m100./s1.
What are the key properties of (2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate?
(2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate has a molecular weight of 418.35 g/mol, XLogP of -10.22, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methylpiperazine-1,4-diium;bis((2S,3S)-2,3,4-trihydroxy-4-oxobutanoate);hydrate is sourced from PubChem (CID 139060828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).