IUPAC Name: Calcium 4-[4-(2-methylanilino)-2,4-dioxobutyl]diazenyl-3-nitrobenzenesulfonate
Molecular Formula: 2(C17H15N4O7S).Ca
Molecular Weight: 878.86 g/mol
Canonical SMILES: S(c1ccc(c(c1)[N+]([O-])=O)\N=N\CC(=O)CC(Nc1c(C)cccc1)=O)(=O)([O-])=O.S(c1cc([N+]([O-])=O)c(cc1)\N=N\CC(CC(Nc1c(C)cccc1)=O)=O)(=O)([O-])=O.[Ca+2]
InChI: InChI=1/2C17H16N4O7S.Ca/c2*1-11-4-2-3-5-14(11)19-17(23)8-12(22)10-18-20-15-7-6-13(29(26,27)28)9-16(15)21(24)25;/h2*2-7,9H,8,10H2,1H3,(H,19,23)(H,26,27,28);/q;;+2/p-2/b2*20-18+
EINECS: 235-558-6
Product Categories: Organics
H bond acceptors: 22
H bond donors: 4
Freely Rotating Bonds: 14
MonoIsotopic Mass: 878.09488
Heavy Atom Count: 59
Complexity: 731
Polar Surface Area of Pigment Yellow 62 (CAS NO.12286-66-7): 364.58
Pigment Yellow 62 (CAS NO.12286-66-7), its Synonyms are Benzenesulfonic acid, 4-((1-(((2-methylphenyl)amino)carbonyl)-2-oxopropyl)azo)-3-nitro-, calcium salt (2:1) ; Benzenesulfonic acid, 4-(2-(1-(((2-methylphenyl)amino)carbonyl)-2-oxopropyl)diazenyl)-3-nitro-, calcium salt (2:1) ; Calcium bis(4-((1-(((2-methylphenyl)amino)carbonyl)-2-oxopropyl)azo)-3-nitrobenzenesulphonate) .
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