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| CAS No.: | 94200-17-6 |
|---|---|
| Name: | tetrasodium 3,3'-[(3,3'-diethoxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-(benzoylamino)-4-hydroxynaphthalene-2,7-disulphonate] |
| Molecular Structure: | |
![Molecular Structure of 94200-17-6 (tetrasodium 3,3'-[(3,3'-diethoxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-(benzoylamino)-4-hydroxynaphthalene-2,7-disulphonate])](http://www.lookchem.com/300w/2009423/img/94200-17-6.gif_ms) |
|
| Formula: | C50H36N6Na4O18S4 |
| Molecular Weight: | 1229.06932 |
| Synonyms: | tetrasodium 3,3-[(3,3-diethoxy[1,1-biphenyl]-4,4-diyl)bis(azo)]bis[5-(benzoylamino)-4-hydroxynaphthalene-2,7-disulphonate];3,3-[(3,3-Diethoxy[1,1-biphenyl]-4,4-diyl)bis(azo)]bis[5-(benzoylamino)-4-hydroxy-2,7-naphthalenedisulfonic acid]tetrasodium salt |
| EINECS: | 303-493-3 |
| PSA: | 417.56000 |
| LogP: | 14.77250 |
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- Total:4 Page 1 of 1 1
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Specification
The Tetrasodium 3,3-((3,3-diethoxy(1,1-biphenyl)-4,4-diyl)bis(azo))bis(5-(benzoylamino)-4-hydroxynaphthalene-2,7-disulphonate), with the CAS registry number 94200-17-6, is also known as 3,3'-[(3,3'-Diethoxy[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bis[5-(benzoylamino)-4-hydroxy-2,7-naphthalenedisulfonic acid]tetrasodium salt. Its EINECS registry number is 303-493-3. This chemical's molecular formula is C50H36N6Na4O18S4 and molecular weight is 1229.06932. Its IUPAC name is called tetrasodium (3Z)-5-benzamido-3-[[4-[4-[(2Z)-2-(8-benzamido-1-oxo-3,6-disulfonatonaphthalen-2-ylidene)hydrazinyl]-3-ethoxyphenyl]-2-ethoxyphenyl]hydrazinylidene]-4-oxonaphthalene-2,7-disulfonate.
Physical properties of Tetrasodium 3,3-((3,3-diethoxy(1,1-biphenyl)-4,4-diyl)bis(azo))bis(5-(benzoylamino)-4-hydroxynaphthalene-2,7-disulphonate): (1)H-Bond Donor: 4; (2)H-Bond Acceptor: 22; (3)Rotatable Bond Count: 13; (4)Tautomer Count: 496; (5)Exact Mass: 1228.05597; (6)MonoIsotopic Mass: 1228.05597; (7)Topological Polar Surface Area: 422; (8)Heavy Atom Count: 82; (9)Formal Charge: 0; (10)Complexity: 2600; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 2; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 5.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[Na+].[Na+].[Na+].CCOc4cc(ccc4N=Nc3c(cc2cc(cc(NC(=O)c1ccccc1)c2c3O)S([O-])(=O)=O)S([O-])(=O)=O)c8ccc(N=Nc7c(cc6cc(cc(NC(=O)c5ccccc5)c6c7O)S([O-])(=O)=O)S([O-])(=O)=O)c(OCC)c8
(2)InChI: InChI=1/C50H40N6O18S4.4Na/c1-3-73-39-21-29(15-17-35(39)53-55-45-41(77(67,68)69)23-31-19-33(75(61,62)63)25-37(43(31)47(45)57)51-49(59)27-11-7-5-8-12-27)30-16-18-36(40(22-30)74-4-2)54-56-46-42(78(70,71)72)24-32-20-34(76(64,65)66)26-38(44(32)48(46)58)52-50(60)28-13-9-6-10-14-28;;;;/h5-26,57-58H,3-4H2,1-2H3,(H,51,59)(H,52,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;/q;4*+1/p-4
(3)InChIKey: JGYCHXDHLBXPGK-XBHQNQODAR