Molecule:100651: Difference between revisions

InChI	1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
InChI-Key	SEACYXSIPDVVMV-UHFFFAOYSA-L
SMILES	C(Br)1C([O-])=C(Br)C2OC3=C(Br)C(=O)C(Br)=CC3=C(C3C(C(=O)[O-])=CC=CC=3)C=2C=1.[Na+].[Na+]

Properties
CID	11048
CAS	548-26-5
IUPAC-Name	disodium;2-[2,4,5,7-tetrakis(bromanyl)-3-oxidanidyl-6-oxidanylidene-xanthen-9-yl]benzoate
Abbreviation	Eosin Y
Trivialname	eosin
Exact mass	691.67031
Molecular formula	C20H6Br4Na2O5
LogP	n/a
Has vendors	true
Molecular role	n/a
Synonyms	eosin,eosin yellowish,eosine yellowish,eosine,c.i. acid red 87,eosine g,eosin ys,bromoeosine,sodium eosine,bromo acid

Revision as of 10:05, 1 December 2023

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@@ Line 11: / Line 11: @@
 |moleculeKey=SEACYXSIPDVVMV-UHFFFAOYSA-L
 |molOrRxn=
-   -INDIGO-11282310442D
+   -INDIGO-12012310042D
   0  0  0  0  0  0  0  0  0  0 V3000
@@ Line 44: / Line 44: @@
 M  V30 26 Br 4.3439 -5.47495 0.0 0
 M  V30 27 C 9.5426 -4.47007 0.0 0
-M  V30 28 O 9.5426 -3.47007 0.0 0 CHG=-1
+M  V30 28 O 10.2176 -3.84507 0.0 0 CHG=-1
-M  V30 29 O 10.4586 -4.09507 0.0 0
+M  V30 29 O 10.1086 -5.19507 0.0 0
-M  V30 30 Na 10.375 -2.925 0.0 0 CHG=1
+M  V30 30 Na 11.175 -3.875 0.0 0 CHG=1
 M  V30 31 Na 3.975 -8.2 0.0 0 CHG=1
 M  V30 END ATOM
@@ Line 85: / Line 85: @@
 M  V30 END CTAB
 M  END
 |smiles=C(Br)1C([O-])=C(Br)C2OC3=C(Br)C(=O)C(Br)=CC3=C(C3C(C(=O)[O-])=CC=CC=3)C=2C=1.[Na+].[Na+]
 |inchi=1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2