-
disodium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate
-
ChemBase ID:
103714
-
Molecular Formular:
C16H8N2Na2O8S2
-
Molecular Mass:
466.35286
-
Monoisotopic Mass:
465.95174579
-
SMILES and InChIs
SMILES:
[Na+].[Na+].[O-]S(=O)(=O)c1cc2c(N/C(=C/3\Nc4c(cc(cc4)S(=O)(=O)[O-])C3=O)/C2=O)cc1
Canonical SMILES:
O=C1/C(=C\2/Nc3c(C2=O)cc(cc3)S(=O)(=O)[O-])/Nc2c1cc(cc2)S(=O)(=O)[O-].[Na+].[Na+]
InChI:
InChI=1S/C16H10N2O8S2.2Na/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
InChIKey:
KHLVKKOJDHCJMG-UHFFFAOYSA-L
-
Cite this record
CBID:103714 http://www.chembase.cn/molecule-103714.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
disodium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate
|
|
|
IUPAC Traditional name
|
disodium 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate
|
dipotassium 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate
|
|
|
Synonyms
|
INDIGOCARMINE REAGENT GRADE
|
indigotine
|
5,5'-indigodisulfonic acid sodium salt
|
Acid Blue 74
|
Indigo-5,5'-disulfonic acid disodium salt
|
Indigocarmine
|
INDIGO CARMINE
|
|
|
CAS Number
|
|
EC Number
|
|
PubChem SID
|
|
PubChem CID
|
|
ATC CODE
|
|
Chemspider ID
|
|
Unique Ingredient Identifier
|
|
Wikipedia Title
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
-2.8254974
|
H Acceptors
|
10
|
H Donor
|
2
|
LogD (pH = 5.5)
|
-3.7404187
|
LogD (pH = 7.4)
|
-3.880177
|
Log P
|
1.014174
|
Molar Refractivity
|
99.0426 cm3
|
Polarizability
|
37.22223 Å3
|
Polar Surface Area
|
172.6 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
MP Biomedicals
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent