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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine

C95H83Cu2K3N22Na4O33S13 — CID 158539053

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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine
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)[O-].CSON(O)CCSOO[O-].CSON(O)c1cccc(SOO[O-])c1.[Cu+2].[Cu+2].[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/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;1-14-11-8(9)6-3-2-4-7(5-6)15-13-12-10;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);2-5,9-10H,1H3;2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3,4);;;;;;;;;/q2*-2;;;;;;;;2*+2;7*+1/p-7
InChIKeyHOHJMWYNEXWOHO-UHFFFAOYSA-G
MW2814.05 g/mol
LogP-12.39
Rot. Bonds27

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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine

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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine (PubChem CID 158539053) has the molecular formula C95H83Cu2K3N22Na4O33S13 and a molecular weight of 2814.05 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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine.

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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine
PubChem CID158539053
Molecular FormulaC95H83Cu2K3N22Na4O33S13
Molecular Weight2814.05 g/mol
Exact Mass2809.90
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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine
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)[O-].CSON(O)CCSOO[O-].CSON(O)c1cccc(SOO[O-])c1.[Cu+2].[Cu+2].[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/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;1-14-11-8(9)6-3-2-4-7(5-6)15-13-12-10;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);2-5,9-10H,1H3;2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3,4);;;;;;;;;/q2*-2;;;;;;;;2*+2;7*+1/p-7
InChIKeyHOHJMWYNEXWOHO-UHFFFAOYSA-G
XLogP-12.39
TPSA830.20 Ų
H-Bond Donors6
H-Bond Acceptors51
Rotatable Bonds27
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002814.05
LogP ≤ 5-12.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1051

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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine with MolForge

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Related Compounds

tricopper;tripotassium;tetrasodium;tris(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;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine;N-methylsulfanylperoxy-3-oxidoperoxysulfanylaniline
CID 158000460
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
copper;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-6-sulfonate;hydron
CID 138394334
copper;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(27),23,25,28,30(37),31,33,35-nonadecaene-6,24-disulfonate;hydron
CID 154728417
copper;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;4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);iodide
CID 159974950
dipotassium;bis(3-diphenylphosphanylbenzenesulfonate);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;ruthenium(2+)
CID 11982934
dicopper;heptapotassium;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);tetrakis(3-(methanesulfonamido)-2,1-benzothiazole-6-sulfonate);4-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]benzenesulfonate;bis(2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-oxidoperoxysulfanylbenzenesulfonate);2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-sulfinatooxybenzenesulfonate;molecular hydrogen
CID 159539478
lithium 3-(methanesulfonamido)benzenesulfonate
CID 58858821
CID 159156865
CID 159156865
copper;disodium;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;3-[[4-[4-(methanesulfonamido)butyl]-6-(sulfonatomethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonate
CID 158442042
3-[[(3-oxidoperoxysulfanylphenyl)methyl-[(3-sulfonatophenyl)methyl]amino]methyl]benzenesulfonate
CID 21023408
lithium;cobalt;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
CID 11734546

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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine?
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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine (CID 158539053) 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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine.
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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine?
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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine 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)[O-].CSON(O)CCSOO[O-].CSON(O)c1cccc(SOO[O-])c1.[Cu+2].[Cu+2].[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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine?
The InChIKey is HOHJMWYNEXWOHO-UHFFFAOYSA-G. The full InChI is InChI=1S/2C32H16N8.3C7H9NO5S2.3C3H9NO5S2.CH4O3S.2Cu.3K.4Na/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;1-14-11-8(9)6-3-2-4-7(5-6)15-13-12-10;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);2-5,9-10H,1H3;2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3,4);;;;;;;;;/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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine?
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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine has a molecular weight of 2814.05 g/mol, XLogP of -12.39, 27 rotatable bonds, 6 hydrogen bond donors, and 51 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;N-methylsulfanyloxy-N-(3-oxidoperoxysulfanylphenyl)hydroxylamine is sourced from PubChem (CID 158539053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).