CAS No.72243-90-4,disodium 3-[[4-amino-9,10-dihydro-9,10-dioxo-3-[sulphonato-4-(1,1,3,3-tetramethylbutyl)phenoxy]-1-anthryl]amino]-2,4,6-trimethylbenzenesulphonate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	72243-90-4
Name:	disodium 3-[[4-amino-9,10-dihydro-9,10-dioxo-3-[sulphonato-4-(1,1,3,3-tetramethylbutyl)phenoxy]-1-anthryl]amino]-2,4,6-trimethylbenzenesulphonate

Formula:	C₃₇H₃₈N₂Na₂O₉S₂
Molecular Weight:	764.81516
Synonyms:	Benzenesulfonicacid,3-[[4-amino-9,10-dihydro-9,10-dioxo-3-[sulfo-4-(1,1,3,3-tetramethylbutyl)phenoxy]-1-anthracenyl]amino]-2,4,6-trimethyl-,disodium salt (9CI);
EINECS:	276-516-7
Density:	1.45[at 20℃]
Solubility:	36.31g/L at 20℃
PSA:	212.58000
LogP:	9.84310

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Specification

The IUPAC name of C.I. Acid Violet 48 is disodium 3-[[4-amino-9,10-dioxo-3-[2-sulfonato-4-(2,4,4-trimethylpentan-2-yl)phenoxy]anthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonate. With the CAS registry number 72243-90-4, it is also named as Benzenesulfonic acid, 3-((4-amino-9,10-dihydro-9,10-dioxo-3-(sulfo-4-(1,1,3,3-tetramethylbutyl)phenoxy)-1-anthracenyl)amino)-2,4,6-trimethyl-, disodium salt. The product's categories is organics. In addition, it is used as a colorant dye for textiles as well as in cleaning products. If used, C.I. Acid Violet 48 would be expected to be released to waste water during industrial processing and consumer use.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 6.66; (2)# of Rule of 5 Violations: 4; (3)#H bond acceptors: 11; (4)#H bond donors: 5; (5)#Freely Rotating Bonds: 10; (6)Rotatable Bond Count: 7; (7)Tautomer Count: 12; (8)Exact Mass: 764.181412; (9)MonoIsotopic Mass: 764.181412; (10)Topological Polar Surface Area: 213; (11)Heavy Atom Count: 52; (12)Complexity: 1450; (13)Covalently-Bonded Unit Count: 3.

People can use the following data to convert to the molecule structure.
1. SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1c(cc(c(c1C)Nc5c3C(=O)c2ccccc2C(=O)c3c(c(Oc4ccc(cc4S([O-])(=O)=O)C(C)(C)CC(C)(C)C)c5)N)C)C;
2. InChI: InChI=1/C37H40N2O9S2.2Na/c1-19-15-20(2)35(50(45,46)47)21(3)32(19)39-25-17-27(31(38)30-29(25)33(40)23-11-9-10-12-24(23)34(30)41)48-26-14-13-22(16-28(26)49(42,43)44)37(7,8)18-36(4,5)6;;/h9-17,39H,18,38H2,1-8H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2.