3087-16-9 Purity
CI 44090
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Specification
The PubChem CID for ACID BLUE 113 is 18776.
The molecular formula of ACID BLUE 113 is C32H21N5Na2O6S2.
The molecular weight of ACID BLUE 113 is 681.7 g/mol.
Some synonyms for ACID BLUE 113 include C.I. Acid Blue 113, Neutral Blue 5R, and 6BJW83X6LV.
The IUPAC name of ACID BLUE 113 is disodium;8-anilino-5-[[4-[(3-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonate.
The InChI of ACID BLUE 113 is InChI=1S/C32H23N5O6S2.2Na/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2.
The Canonical SMILES of ACID BLUE 113 is C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=CC=C(C5=CC=CC=C54)N=NC6=CC(=CC=C6)S(=O)(=O)[O-])C=CC=C3S(=O)(=O)[O-].[Na+].[Na+].
The CAS number of ACID BLUE 113 is 3351-05-1.
The hydrogen bond donor count of ACID BLUE 113 is 1.
The synonyms for ACID BLUE 113 include 3351-05-1, C.I. Acid Blue 113, Neutral Blue 5R, and 6BJW83X6LV.
The InChIKey of ACID BLUE 113 is XPRMZBUQQMPKCR-UHFFFAOYSA-L.
The European Community (EC) number of ACID BLUE 113 is 222-111-5.
Reference: [1]RSC Advances,2015,vol. 5,p. 31454 - 31459
* For details of the synthesis route, please refer to the original source to ensure accuracy.