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35869-60-4

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Basic Information
CAS No.: 35869-60-4
Name: Basic yellow 40
Molecular Structure:
Molecular Structure of 35869-60-4 (Basic yellow 40)
Formula: C23H27N3O6S
Molecular Weight: 473.54198
Synonyms: 1H-Benzimidazolium, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-, methyl sulfate;7-diethylamino-3-(1,3-dimethylbenzoimidazol-2-yl)chromen-2-one; sulfonatooxymethane;BASIC YELLOW 40;
EINECS: 252-770-4
PSA: 88.64000
LogP: -0.30050
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Specification

The 2-(7-(Diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-1H-benzimidazolium methyl sulphate, with the CAS registry number 35869-60-4 and EINECS registry number 252-770-4, has the systematic name of 2-[7-(diethylamino)-2-oxo-2H-chromen-3-yl]-1,3-dimethyl-1H-3,1-benzimidazol-3-ium methyl sulfate. And the molecular formula of the chemical is C23H27N3O6S.

The characteristics of 2-(7-(Diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-1H-benzimidazolium methyl sulphate are as followings: (1)H-Bond Donor 0; (2)H-Bond Acceptor 7; (3)Rotatable Bond Count 4; (4)Exact Mass 473.162056; (5)MonoIsotopic Mass 473.162056; (6)Topological Polar Surface Area 113; (7)Heavy Atom Count 33; (8)Formal Charge 0; (9)Complexity 661; (10)Isotope Atom Count 0; (11)Defined Atom StereoCenter Count 0; (12)Undefined Atom StereoCenter Count 0; (13)Defined Bond StereoCenter Count 0; (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.O=C/2Oc1cc(ccc1\C=C\2c4[n+](c3ccccc3n4C)C)N(CC)CC
(2)InChI: InChI=1/C22H24N3O2.CH4O4S/c1-5-25(6-2)16-12-11-15-13-17(22(26)27-20(15)14-16)21-23(3)18-9-7-8-10-19(18)24(21)4;1-5-6(2,3)4/h7-14H,5-6H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
(3)InChIKey: MIAAORZMZPMICQ-REWHXWOFAR