Tetrasodium [3-[[8-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3,6-disulpho-2-naphthyl]azo]-4-hydroxynaphthalene-1,5-disulphonato(6-)]cuprate(4-)

Reference substances

IUPAC name:

tetralithium(1+) 5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2λ³,25λ³-dioxa-13,14λ⁴-diaza-1-cuprahexacyclo[12.11.0.0³,¹².0⁴,⁹.0¹⁵,²⁴.0¹⁸,²³]pentacosa-3,5,7,9,11,13,15,17,19,21,23-undecaene-1,1-bis(ylium)-2,25-diide-7,11,17,22-tetrasulfonate

CAS number:

2112848-85-6

Molecular and structural information

Molecular formula:

C23H10ClCuLi4N7O14S4

Molecular weight:

863.389

SMILES notation:

[Li+].[Li+].[Li+].[Li+].NC1=NC(Cl)=NC(NC2=CC(=CC3=CC(=C4N=[N]5[Cu++]([O-]C6=C7C(C=CC=C7S([O-])(=O)=O)=C(C=C56)S([O-])(=O)=O)[O-]C4=C23)S([O-])(=O)=O)S([O-])(=O)=O)=N1

InChl:

InChI=1S/C23H16ClN7O14S4.Cu.4Li/c24-21-27-22(25)29-23(28-21)26-11-6-9(46(34,35)36)4-8-5-15(49(43,44)45)18(20(33)16(8)11)31-30-12-7-14(48(40,41)42)10-2-1-3-13(47(37,38)39)17(10)19(12)32;;;;;/h1-7,32-33H,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H3,25,26,27,28,29);;;;;/q;+2;4*+1/p-6/b31-30+;;;;;
AuxInfo=1/1/N:10,14,7,35,29,37,16,30,38,9,31,11,5,13,26,27,6,24,8,25,46,47,39,48,50,36,49,41,42,15,19,12,20,43,44,45,2,3,4,21,22,23,32,33,34,40,1,18,28;17;51;52;53;54/E:(34,35,36)(37,38,39)(40,41,42)(43,44,45);;;;;/CRV:46.6,47.6,48.6,49.6;;;;;/rA:54SOOO-CCCCCCCO2-CCN4CCu+2SNO2-OOO-CCCCSCCCOOO-CNCCCSNNOOO-CCClNNLi+Li+Li+Li+/rB:d1;d1;s1;s1;s5;d5;d6;s6;s7;s8;s8;d9;s9d10;s11;d11s13;s12s15;s13;d15;s17;d18;d18;s18;s19;s20s24;d24;d25;s26;s26;s27d29;s27;d28;d28;s28;s30;s31;d31;d35s37;s36;s38;s39;d39;d40;d40;s40;d41;s42;s46;s46d47;s47;;;;;/rC:5.9567,-.4326,0;5.2712,-2.1041,0;4.5738,-.4326,0;7.1592,-1.3946,0;5.9567,1.5035,0;4.7542,2.4896,0;7.1592,2.4896,0;3.5516,1.5035,0;4.7542,4.4617,0;7.1592,4.4617,0;2.3491,2.4896,0;3.5516,-.4566,0;3.5516,5.4358,0;5.9567,5.4358,0;1.1345,1.5035,0;2.3491,4.4617,0;1.1345,-.4566,0;3.5516,7.3839,0;-.056,2.4896,0;-.056,-1.4307,0;2.8541,9.0554,0;2.1687,7.3839,0;4.7542,8.3459,0;-1.2585,1.5035,0;-1.2585,-.4566,0;-2.4611,2.4896,0;-2.4611,-1.4307,0;-2.4611,4.4257,0;-3.6636,1.5035,0;-3.6636,-.4566,0;-2.4611,-3.4029,0;-1.7636,6.1092,0;-1.0782,4.4257,0;-3.6636,5.3997,0;-4.8662,-1.4307,0;-1.2465,-4.3408,0;-3.6636,-4.3889,0;-4.8662,-3.4029,0;-1.2465,-6.2769,0;-6.0687,-4.3769,0;-.044,-7.251,0;-2.4491,-7.251,0;-6.7662,-6.0484,0;-5.3832,-6.0484,0;-7.2712,-3.4029,0;-.044,-9.1871,0;-2.4491,-9.1871,0;1.1345,-10.1611,0;-1.2465,-10.1491,0;-3.6516,-10.1491,0;-7.0509,-1.8976,0;-4.9672,5.367,0;7.1083,-2.5674,0;5.9822,8.1491,0;

Structural formula: