Name: disodium 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulphonatophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonate
SKU: 72705-26-1

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Basic Information

Molecular Structure:
CAS No.:	72705-26-1
Name:	disodium 2-[4-[[1-[[(2-methoxy-5-methyl-4-sulphonatophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methylbenzothiazole-7-sulphonate

Formula:	C₂₆H₂₂N₄Na₂O₉S₃
Molecular Weight:	676.65
Synonyms:	7-Benzothiazolesulfonicacid,2-[4-[[1-[[(2-methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]azo]phenyl]-6-methyl-,disodium salt (9CI);C.I. 13965;C.I. Direct Yellow 157;Direct Yellow 157;Duasyn Direct Yellow 6G-SF-VP216;Pergasol Yellow 6G;2-[4-[1-[2-Methoxy-5-methyl-4-(sodiosulfo)phenylaminocarbonyl]-2-oxopropylazo]phenyl]-6-methyl-7-benzothiazolesulfonic acid sodium salt;
EINECS:	276-771-4
Density:	1.608[at 20℃]
Solubility:	82.04g/L at 20℃
PSA:	252.41000
LogP:	6.31150

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Specification

The 7-Benzothiazolesulfonicacid,2-[4-[2-[1-[[(2-methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]diazenyl]phenyl]-6-methyl-,sodium salt (1:2), with the CAS registry number 72705-26-1, is also known as 2-[4-[1-[2-Methoxy-5-methyl-4-(sodiosulfo)phenylaminocarbonyl]-2-oxopropylazo]phenyl]-6-methyl-7-benzothiazolesulfonic acid sodium salt. It belongs to the product categories of Dyes and Pigments; Organics. Its EINECS number is 276-771-4. This chemical's molecular formula is C₂₆H₂₂N₄Na₂O₉S₃ and molecular weight is 676.65. What's more, its systematic name is disodium 2-{4-[(E)-{1-[(2-methoxy-5-methyl-4-sulfonatophenyl)amino]-1,3-dioxobutan-2-yl}diazenyl]phenyl}-6-methyl-1,3-benzothiazole-7-sulfonate.

Physical properties of 7-Benzothiazolesulfonicacid,2-[4-[2-[1-[[(2-methoxy-5-methyl-4-sulfophenyl)amino]carbonyl]-2-oxopropyl]diazenyl]phenyl]-6-methyl-,sodium salt (1:2) are: (1)ACD/LogP: 4.55; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 13; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 9; (6)Polar Surface Area: 237.96 Å².

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1c(cc(c(OC)c1)NC(=O)C(/N=N/c4ccc(c2nc3ccc(c(c3s2)S([O-])(=O)=O)C)cc4)C(=O)C)C
(2)InChI: InChI=1/C26H24N4O9S3.2Na/c1-13-5-10-18-23(24(13)42(36,37)38)40-26(28-18)16-6-8-17(9-7-16)29-30-22(15(3)31)25(32)27-19-11-14(2)21(41(33,34)35)12-20(19)39-4;;/h5-12,22H,1-4H3,(H,27,32)(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b30-29+;;
(3)InChIKey: ADKFZTIPPMZAKW-XUQFRBKTBK