C104H88CuK4N24Na4NiO35S12 — CID 158530558
copper;tetrapotassium;tetrasodium;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);2-(methanesulfonamido)acetate;3-(methanesulfonamido)benzenesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methylsulfamoyl)acetate);2-(methylsulfanylperoxyamino)acetate;N-methylsulfanylperoxyaniline;nickel(2+);sulfur trioxide (PubChem CID 158530558) has the molecular formula C104H88CuK4N24Na4NiO35S12 and a molecular weight of 2989.38 g/mol. Its IUPAC name is copper;tetrapotassium;tetrasodium;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);2-(methanesulfonamido)acetate;3-(methanesulfonamido)benzenesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methylsulfamoyl)acetate);2-(methylsulfanylperoxyamino)acetate;N-methylsulfanylperoxyaniline;nickel(2+);sulfur trioxide.
| Compound Name | copper;tetrapotassium;tetrasodium;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);2-(methanesulfonamido)acetate;3-(methanesulfonamido)benzenesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methylsulfamoyl)acetate);2-(methylsulfanylperoxyamino)acetate;N-methylsulfanylperoxyaniline;nickel(2+);sulfur trioxide |
|---|---|
| PubChem CID | 158530558 |
| Molecular Formula | C104H88CuK4N24Na4NiO35S12 |
| Molecular Weight | 2989.38 g/mol |
| Exact Mass | 2984.93 |
| IUPAC Name | copper;tetrapotassium;tetrasodium;bis(2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene);2-(methanesulfonamido)acetate;3-(methanesulfonamido)benzenesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methylsulfamoyl)acetate);2-(methylsulfanylperoxyamino)acetate;N-methylsulfanylperoxyaniline;nickel(2+);sulfur trioxide |
| SMILES | CNS(=O)(=O)CC(=O)[O-].CNS(=O)(=O)CC(=O)[O-].CS(=O)(=O)NCC(=O)[O-].CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)Nc1cccc(S(=O)[O-])c1.CSOONCC(=O)[O-].CSOONc1c[c-]ccc1.O=S(=O)=O.[Cu+2].[K+].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].[Ni+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 |
| InChI | InChI=1S/2C32H16N8.2C7H9NO5S2.C7H9NO4S2.C7H8NO2S.4C3H7NO4S.Cu.4K.4Na.Ni.O3S/c2*1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;2*1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;1-14(11,12)8-6-3-2-4-7(5-6)13(9)10;1-11-10-9-8-7-5-3-2-4-6-7;1-9(7,8)4-2-3(5)6;1-9-8-7-4-2-3(5)6;2*1-4-9(7,8)2-3(5)6;;;;;;;;;;;1-4(2)3/h2*1-16H;2*2-5,8H,1H3,(H,11,12,13);2-5,8H,1H3,(H,9,10);2-3,5-6,8H,1H3;4*4H,2H2,1H3,(H,5,6);;;;;;;;;;;/q2*-2;;;;-1;;;;;+2;8*+1;+2;/p-7 |
| InChIKey | UGUCFNQKUPCPME-UHFFFAOYSA-G |
| XLogP | -20.14 |
| TPSA | 915.34 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 51 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 185 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2989.38 |
| LogP ≤ 5 | -20.14 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 51 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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