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70210-17-2

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Basic Information
CAS No.: 70210-17-2
Name: tetrasodium 5-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulphonato-1-naphthyl]azo]-2,5-dimethylphenyl]azo]naphthalene-1,3,6-trisulphonate
Molecular Structure:
Molecular Structure of 70210-17-2 (tetrasodium 5-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulphonato-1-naphthyl]azo]-2,5-dimethylphenyl]azo]naphthalene-1,3,6-trisulphonate)
Formula: C31H20ClN9Na4O12S4
Molecular Weight: 966.22
Synonyms: 1,3,6-Naphthalenetrisulfonicacid,5-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfo-1-naphthalenyl]azo]-2,5-dimethylphenyl]azo]-,tetrasodium salt (9CI);C.I. 263160;C.I. Reactive Brown 2;Cibacron Brown 4GR;Orbaktiv Brown T 4GRA;Ostazin Brown H 4GR;Procion Brown H 2G;Procion OrangeBrown H 2G;Reactive Brown 2;Reactive Yellow Brown K-GR;
EINECS: 274-414-7
PSA: 388.48000
LogP: 10.19860
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Specification

This chemical is called 1,3,6-Naphthalenetrisulfonicacid,5-[2-[4-[2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfo-1-naphthalenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-,sodium salt (1:4), and its CAS registry number is 70210-17-2. With the molecular formula of C31H20ClN9Na4O12S4, its molecular weight is 966.22. Additionally, its product category is Organics.

Other characteristics of the 1,3,6-Naphthalenetrisulfonicacid,5-[2-[4-[2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfo-1-naphthalenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-,sodium salt (1:4) can be summarised as followings: (1)H-Bond Donor: 2; (2)H-Bond Acceptor: 16; (3)Rotatable Bond Count: 6; (4)Tautomer Count: 17; (5)Exact Mass: 964.939356; (6)MonoIsotopic Mass: 964.939356; (7)Topological Polar Surface Area: 389; (8)Heavy Atom Count: 61; (9)Formal Charge: 0; (10)Complexity: 1890; (11)Isotope Atom Count: 0; (12)Covalently-Bonded Unit Count: 5.

You can still convert the following datas into molecular structure:
1.SMILES: [Na+].[Na+].[Na+].[Na+].Nc6nc(Nc5ccc(N=Nc3cc(C)c(N=Nc1c2cc(cc(c2ccc1S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)cc3C)c4cc(ccc45)S([O-])(=O)=O)nc(Cl)n6
2.InChI: InChI=1/C31H24ClN9O12S4.4Na/c1-14-10-25(40-41-28-21-12-17(55(45,46)47)13-27(57(51,52)53)19(21)5-8-26(28)56(48,49)50)15(2)9-24(14)39-38-23-7-6-22(34-31-36-29(32)35-30(33)37-31)18-4-3-16(11-20(18)23)54(42,43)44;;;;/h3-13H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,33,34,35,36,37);;;;/q;4*+1/p-4
2.InChIKey: JAHOBQDOBYFPTP-XBHQNQODAX