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EC number: 287-791-8 | CAS number: 85585-89-3
Reference substances
- IUPAC name:
- trisodium 15-acetamido-7-[2-(sulfonatooxy)ethanesulfonyl]-10λ³,12λ³-dioxa-2λ⁴,3-diaza-11-cuprapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(21),2,4,6,8,13,15,17,19-nonaene-11,11-bis(ylium)-10,12-diide-17,21-disulfonate
Inventory
- EC number:
- 263-856-6
- EC name:
- Trisodium [5-acetamido-4-hydroxy-3-[[2-hydroxy-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonato(5-)]cuprate(3-)
- CAS number:
- 63105-49-7
- CAS number:
- 63105-49-7
Synonyms
Molecular and structural information
- Molecular formula:
- C20H14CuN3O15S4.3Na
C20H14CuN3Na3O15S4 - Molecular weight:
- ca. 797.112
- SMILES notation:
- [Na+].[Na+].[Na+].CC(=O)NC1=CC(=CC2=CC(=C3C([O-][Cu++]4[O-]C5=CC(=CC=C5N=[N]34)[S](=O)(=O)CCO[S]([O-])(=O)=O)=C12)[S]([O-])(=O)=O)[S]([O-])(=O)=O
- InChl:
- InChI=1S/C20H19N3O15S4.Cu.3Na/c1-10(24)21-15-8-13(40(29,30)31)6-11-7-17(41(32,33)34)19(20(26)18(11)15)23-22-14-3-2-12(9-16(14)25)39(27,28)5-4-38-42(35,36)37;;;;/h2-3,6-9,25-26H,4-5H2,1H3,(H,21,24)(H,29,30,31)(H,32,33,34)(H,35,36,37);;;;/q;+2;3*+1/p-5
AuxInfo=1/1/N:4,23,24,32,31,11,13,9,21,5,12,22,10,25,8,20,14,38,15,16,7,26,27,6,19,17,29,30,44,45,46,40,41,42,35,36,37,33,28,43,39,34;18;1;2;3/E:(27,28)(29,30,31)(32,33,34)(35,36,37);;;;/CRV:23d3,39.6,40.6,41.6,42.6;;;;/rA:46Na+Na+Na+CCONCCCCCCCCCO2-Cu+2O2-CCCCCCNN.2SOOCCOSO-OOCSO-OOSO-OO/rB:;;;s4;d5;s5;s7;d8;s9;d10;s11;d12;s13;d14;s15;s16;s17;s18;s19;d20;s21;d22;s23;s20d24;s25;s15s18d26;s22;d28;d28;s28;s31;s32;s33;s34;d34;d34;s8s12d16;s14;s39;d39;d39;s10;s43;d43;d43;/rC:26.4322,-7.603,0;12.1765,-13.5106,0;.1848,-7.6737,0;7.4893,-1.809,0;6.8153,-3.1937,0;5.2791,-3.3023,0;7.6775,-4.4697,0;7.0035,-5.8544,0;5.4673,-5.9631,0;4.7933,-7.3477,0;5.6555,-8.6238,0;7.1917,-8.5151,0;8.0538,-9.7912,0;9.59,-9.6825,0;10.264,-8.2978,0;9.4018,-7.0218,0;10.349,-5.8075,0;11.7965,-6.3331,0;13.1557,-5.609,0;14.4623,-6.4241,0;15.8215,-5.7,0;17.1281,-6.515,0;17.0756,-8.0541,0;15.7164,-8.7782,0;14.4098,-7.9632,0;13.0506,-8.6872,0;11.744,-7.8722,0;18.4873,-5.791,0;17.7632,-4.4318,0;19.2114,-7.1501,0;19.8465,-5.0669,0;21.1531,-5.8819,0;22.5123,-5.1579,0;23.8189,-5.9729,0;25.1255,-6.788,0;24.6339,-4.6663,0;23.0039,-7.2796,0;7.8656,-7.1304,0;10.4522,-10.9586,0;11.3143,-12.2346,0;9.1761,-11.8207,0;11.7282,-10.0964,0;3.2572,-7.4564,0;1.721,-7.565,0;3.1485,-5.9202,0;3.3658,-8.9925,0; - Structural formula:
Related substances
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