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tetrasodium 4-hydroxy-5-[2-(8-hydroxy-1-oxo-3,6-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]naphthalene-2,7-disulfonate
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ChemBase ID:
108440
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Molecular Formular:
C20H10N2Na4O15S4
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Molecular Mass:
738.51688
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Monoisotopic Mass:
737.85547875
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SMILES and InChIs
SMILES:
[Na+].[Na+].[Na+].[Na+].Oc1cc(cc2cc(cc(N/N=C\3/C(=O)c4c(O)cc(cc4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
Canonical SMILES:
Oc1cc(cc2c1C(=O)/C(=N/Nc1cc(cc3c1c(O)cc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChI:
InChI=1S/C20H14N2O15S4.4Na/c23-14-6-11(39(29,30)31)2-8-1-10(38(26,27)28)5-13(17(8)14)21-22-19-16(41(35,36)37)4-9-3-12(40(32,33)34)7-15(24)18(9)20(19)25;;;;/h1-7,21,23-24H,(H,26,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;/q;4*+1/p-4
InChIKey:
CBWXTVSARCWSMJ-UHFFFAOYSA-J
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Cite this record
CBID:108440 http://www.chembase.cn/molecule-108440.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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tetrasodium 4-hydroxy-5-[2-(8-hydroxy-1-oxo-3,6-disulfonato-1,2-dihydronaphthalen-2-ylidene)hydrazin-1-yl]naphthalene-2,7-disulfonate
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IUPAC Traditional name
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tetrapotassium 4-hydroxy-5-[2-(8-hydroxy-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazin-1-yl]naphthalene-2,7-disulfonate
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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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-3.4601912
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H Acceptors
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17
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H Donor
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3
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LogD (pH = 5.5)
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-7.645044
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LogD (pH = 7.4)
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-7.7514243
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Log P
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-5.937374
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Molar Refractivity
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136.3044 cm3
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Polarizability
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55.564877 Å3
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Polar Surface Area
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310.72 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent