dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide

C95H85Cu2K3N22Na4O33S13 — CID 159796612

IUPACdicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide
SMILESCS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)Nc1cccc(SOO[O-])c1.CS(=O)(=O)[O-].CSON(O)CCSOO[O-].[Cu+2].[Cu+2].[H][H].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].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/2C32H16N8.3C7H9NO5S2.3C3H9NO5S2.CH4O3S.2Cu.3K.4Na.H2/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;1-15(10,11)8-6-3-2-4-7(5-6)14-13-12-9;2*1-10(5,6)4-2-3-11(7,8)9;1-10-7-4(5)2-3-11-9-8-6;1-5(2,3)4;;;;;;;;;;/h2*1-16H;2*2-5,8H,1H3,(H,11,12,13);2-5,8-9H,1H3;2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3,4);;;;;;;;;;1H/q2*-2;;;;;;;;2*+2;7*+1;/p-7
InChIKeyNJGCUHYIDYATRZ-UHFFFAOYSA-G
MW2816.06 g/mol
LogP-13.18
Rot. Bonds26

About dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide

dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide (PubChem CID 159796612) has the molecular formula C95H85Cu2K3N22Na4O33S13 and a molecular weight of 2816.06 g/mol. Its IUPAC name is dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide.

Molecular Properties

Compound Namedicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide
PubChem CID159796612
Molecular FormulaC95H85Cu2K3N22Na4O33S13
Molecular Weight2816.06 g/mol
Exact Mass2811.91
IUPAC Namedicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide
SMILESCS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)Nc1cccc(SOO[O-])c1.CS(=O)(=O)[O-].CSON(O)CCSOO[O-].[Cu+2].[Cu+2].[H][H].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].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/2C32H16N8.3C7H9NO5S2.3C3H9NO5S2.CH4O3S.2Cu.3K.4Na.H2/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;1-15(10,11)8-6-3-2-4-7(5-6)14-13-12-9;2*1-10(5,6)4-2-3-11(7,8)9;1-10-7-4(5)2-3-11-9-8-6;1-5(2,3)4;;;;;;;;;;/h2*1-16H;2*2-5,8H,1H3,(H,11,12,13);2-5,8-9H,1H3;2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3,4);;;;;;;;;;1H/q2*-2;;;;;;;;2*+2;7*+1;/p-7
InChIKeyNJGCUHYIDYATRZ-UHFFFAOYSA-G
XLogP-13.18
TPSA843.67 Ų
H-Bond Donors6
H-Bond Acceptors49
Rotatable Bonds26
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002816.06
LogP ≤ 5-13.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide?
The IUPAC name of dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide (CID 159796612) is dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide.
What is the SMILES notation for dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide?
The canonical SMILES for dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide is CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)Nc1cccc(S(=O)(=O)[O-])c1.CS(=O)(=O)Nc1cccc(SOO[O-])c1.CS(=O)(=O)[O-].CSON(O)CCSOO[O-].[Cu+2].[Cu+2].[H][H].[K+].[K+].[K+].[Na+].[Na+].[Na+].[Na+].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 dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide?
The InChIKey is NJGCUHYIDYATRZ-UHFFFAOYSA-G. The full InChI is InChI=1S/2C32H16N8.3C7H9NO5S2.3C3H9NO5S2.CH4O3S.2Cu.3K.4Na.H2/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;1-15(10,11)8-6-3-2-4-7(5-6)14-13-12-9;2*1-10(5,6)4-2-3-11(7,8)9;1-10-7-4(5)2-3-11-9-8-6;1-5(2,3)4;;;;;;;;;;/h2*1-16H;2*2-5,8H,1H3,(H,11,12,13);2-5,8-9H,1H3;2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3,4);;;;;;;;;;1H/q2*-2;;;;;;;;2*+2;7*+1;/p-7.
What are the key properties of dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide?
dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide has a molecular weight of 2816.06 g/mol, XLogP of -13.18, 26 rotatable bonds, 6 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tripotassium;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);bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);methanesulfonate;N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;molecular hydrogen;N-(3-oxidoperoxysulfanylphenyl)methanesulfonamide is sourced from PubChem (CID 159796612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).