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

C104H88CuK4N24Na4NiO35S12 — CID 158530558

IUPACcopper;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
SMILESCNS(=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
InChIInChI=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
InChIKeyUGUCFNQKUPCPME-UHFFFAOYSA-G
MW2989.38 g/mol
LogP-20.14
Rot. Bonds27

About 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

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.

Molecular Properties

Compound Namecopper;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 CID158530558
Molecular FormulaC104H88CuK4N24Na4NiO35S12
Molecular Weight2989.38 g/mol
Exact Mass2984.93
IUPAC Namecopper;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
SMILESCNS(=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
InChIInChI=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
InChIKeyUGUCFNQKUPCPME-UHFFFAOYSA-G
XLogP-20.14
TPSA915.34 Ų
H-Bond Donors8
H-Bond Acceptors51
Rotatable Bonds27
Heavy Atoms185
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002989.38
LogP ≤ 5-20.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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'}

Analyze 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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158530558) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is UGUCFNQKUPCPME-UHFFFAOYSA-G. The full InChI is 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.
What are the key properties of 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?
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 has a molecular weight of 2989.38 g/mol, XLogP of -20.14, 27 rotatable bonds, 8 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158530558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).