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83949-75-1

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Basic Information
CAS No.: 83949-75-1
Name: Basic Yellow 51
Molecular Structure:
Molecular Structure of 83949-75-1 (Basic Yellow 51)
Formula: C20H25N3O4S
Molecular Weight: 403.4952
Synonyms: Kayacryl Yellow 3GS;N-methyl-N-[(1,3,3-trimethylindol-2-yl)methylideneamino]aniline; sulfonatooxymethane;3H-Indolium,1,3,3-trimethyl-2-[(methylphenylhydrazono) methyl]-,methyl sulfate;1,3,3-Trimethyl-2-((methylphenylhydrazono)methyl)-3H-indolium methyl sulphate;58799-08-9;3H-Indolium, 1,3,3-trimethyl-2-((methylphenylhydrazono)methyl)-, methyl sulfate;see 3H-Indolium,1,3,3-trimethyl-2-[(methylphenylhydrazono) methyl]-,methyl sulfate;Basic yellow 65, methyl sulfate salt;C.I. Basic Yellow 65;Basacryl Yellow X 2GL;Diacryl Yellow 3G-N;
EINECS: 281-435-5
PSA: 93.42000
LogP: 3.94740
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Specification

The C.I. Basic Yellow 51, with the CAS registry number 83949-75-1 and EINECS registry number 281-435-5, has the systematic name of 1,3,3-trimethyl-2-[(E)-(2-methyl-2-phenylhydrazinylidene)methyl]-3H-indolium methyl sulfate. And the molecular formula of the chemical is C20H25N3O4S.

The characteristics of C.I. Basic Yellow 51 are as followings: (1)H-Bond Donor 0 ; (2)H-Bond Acceptor: 6; (3)Rotatable Bond Count: 3; (4)Exact Mass: 403.156577; (5)MonoIsotopic Mass: 403.156577; (6)Topological Polar Surface Area: 93.4; (7)Heavy Atom Count: 28; (8)Formal Charge: 0; (9)Complexity: 548; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 0; (12)Undefined Atom StereoCenter Count: 0; (13)Defined Bond StereoCenter Count: 1; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 2. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]S(=O)(=O)OC.N(/N(c1ccccc1)C)=C\C3=[N+](\c2ccccc2C3(C)C)C
(2)InChI: InChI=1/C19H22N3.CH4O4S/c1-19(2)16-12-8-9-13-17(16)21(3)18(19)14-20-22(4)15-10-6-5-7-11-15;1-5-6(2,3)4/h5-14H,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
(3)InChIKey: LPQMOFIXRVVOSF-REWHXWOFAD