CAS No.61813-59-0,Solvent Yellow 13 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	61813-59-0
Name:	Solvent Yellow 13

Formula:	C₅₄H₆₇CrN₁₀O₁₂S₂
Molecular Weight:	1164.2957
Synonyms:	chromic; N-butylbutan-1-amine; N-cyclohexylcyclohexanamine; hydron; 2-[3-methyl-5-oxido-1-(4-sulfonatophenyl)pyrazol-4-yl]azobenzoate
PSA:	358.19000
LogP:	13.61510

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Specification

The Solvent yellow 13, with CAS registry number 61813-59-0, has the systematic name of chromic; N-butylbutan-1-amine; N-cyclohexylcyclohexanamine; hydron; 2-[3-methyl-5-oxido-1-(4-sulfonatophenyl)pyrazol-4-yl]azobenzoate. And the chemical formula of this chemical is C₅₄H₆₇CrN₁₀O₁₂S₂.

Physical properties of Solvent yellow 13: (1)ACD/LogP: 2.10; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 10; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 162.82 Å².

You can still convert the following datas into molecular structure:
(1)SMILES: [H+].[H+].[H+].[Cr+3].[O-]C(=O)c3ccccc3/N=N/c2c(nn(c1ccc(cc1)S([O-])(=O)=O)c2[O-])C.[O-]C(=O)c3ccccc3/N=N/c2c(nn(c1ccc(cc1)S([O-])(=O)=O)c2[O-])C.N(CCCC)CCCC.N(C1CCCCC1)C2CCCCC2
(2)InChI: InChI=1/2C17H14N4O6S.C12H23N.C8H19N.Cr/c2*1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-5-7-9-8-6-4-2;/h2*2-9,22H,1H3,(H,23,24)(H,25,26,27);11-13H,1-10H2;9H,3-8H2,1-2H3;/q;;;;+3/p-3/b2*19-18+
(3)InChIKey: RYAITQYWGNYISA-IBIBAURPBR
(4)Std.InChI: InChI=1S/2C17H14N4O6S.C12H23N.C8H19N.Cr/c2*1-10-15(19-18-14-5-3-2-4-13(14)17(23)24)16(22)21(20-10)11-6-8-12(9-7-11)28(25,26)27;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-3-5-7-9-8-6-4-2;/h2*2-9,22H,1H3,(H,23,24)(H,25,26,27);11-13H,1-10H2;9H,3-8H2,1-2H3;/q;;;;+3/p-3/b2*19-18+
(5)Std. InChIKey: RYAITQYWGNYISA-CKOIWFHQSA-K