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bis((2-hydroxyethyl)trimethylazanium) 2,3-dihydroxybutanedioate
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ChemBase ID:
105825
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Molecular Formular:
C14H32N2O8
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Molecular Mass:
356.41248
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Monoisotopic Mass:
356.21586599
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SMILES and InChIs
SMILES:
C[N+](C)(C)CCO.C[N+](C)(C)CCO.OC(C(O)C(=O)[O-])C(=O)[O-]
Canonical SMILES:
[O-]C(=O)C(C(C(=O)[O-])O)O.OCC[N+](C)(C)C.OCC[N+](C)(C)C
InChI:
InChI=1S/2C5H14NO.C4H6O6/c2*1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h2*7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q2*+1;/p-2
InChIKey:
WPZXEONLTRIRLN-UHFFFAOYSA-L
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Cite this record
CBID:105825 http://www.chembase.cn/molecule-105825.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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bis((2-hydroxyethyl)trimethylazanium) 2,3-dihydroxybutanedioate
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IUPAC Traditional name
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Synonyms
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.719041
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-5.323427
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LogD (pH = 7.4)
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-7.890869
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Log P
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-1.8287998
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Molar Refractivity
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47.8876 cm3
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Polarizability
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10.630576 Å3
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Polar Surface Area
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120.72 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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Room Temperature (15-30°C)
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Show
data source
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MSDS Link
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Purity
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≥98%
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Show
data source
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Certificate of Analysis
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent