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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine

C159H143Cu3K3N34Na4O40S17 — CID 159824746

IUPACtricopper;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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)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-].CSON(O)CCSOO[O-].CSON(O)c1cccc(OS(=O)[O-])c1.CSOONc1ccc(C)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.[Cu+2].[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.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/3C32H16N8.4C8H11NO2S.3C7H9NO5S2.3C3H9NO5S2.CH4O2S.3Cu.3K.4Na/c3*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;3*1-7-3-5-8(6-4-7)9-12(2,10)11;1-7-3-5-8(6-4-7)9-10-11-12-2;2*1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;1-14-13-8(9)6-3-2-4-7(5-6)12-15(10)11;2*1-10(5,6)4-2-3-11(7,8)9;1-10-7-4(5)2-3-11-9-8-6;1-4(2)3;;;;;;;;;;/h3*1-16H;4*3-6,9H,1-2H3;2*2-5,8H,1H3,(H,11,12,13);2-5,9H,1H3,(H,10,11);2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3);;;;;;;;;;/q3*-2;;;;;;;;;;;;3*+2;7*+1/p-7
InChIKeyNMRPKOKEQZVXLW-UHFFFAOYSA-G
MW4115.12 g/mol
LogP0.66
Rot. Bonds36

About 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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine

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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine (PubChem CID 159824746) has the molecular formula C159H143Cu3K3N34Na4O40S17 and a molecular weight of 4115.12 g/mol. Its IUPAC name is 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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine.

Molecular Properties

Compound Nametricopper;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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine
PubChem CID159824746
Molecular FormulaC159H143Cu3K3N34Na4O40S17
Molecular Weight4115.12 g/mol
Exact Mass4109.18
IUPAC Nametricopper;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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)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-].CSON(O)CCSOO[O-].CSON(O)c1cccc(OS(=O)[O-])c1.CSOONc1ccc(C)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.[Cu+2].[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.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/3C32H16N8.4C8H11NO2S.3C7H9NO5S2.3C3H9NO5S2.CH4O2S.3Cu.3K.4Na/c3*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;3*1-7-3-5-8(6-4-7)9-12(2,10)11;1-7-3-5-8(6-4-7)9-10-11-12-2;2*1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;1-14-13-8(9)6-3-2-4-7(5-6)12-15(10)11;2*1-10(5,6)4-2-3-11(7,8)9;1-10-7-4(5)2-3-11-9-8-6;1-4(2)3;;;;;;;;;;/h3*1-16H;4*3-6,9H,1-2H3;2*2-5,8H,1H3,(H,11,12,13);2-5,9H,1H3,(H,10,11);2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3);;;;;;;;;;/q3*-2;;;;;;;;;;;;3*+2;7*+1/p-7
InChIKeyNMRPKOKEQZVXLW-UHFFFAOYSA-G
XLogP0.66
TPSA1095.51 Ų
H-Bond Donors10
H-Bond Acceptors65
Rotatable Bonds36
Heavy Atoms260
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004115.12
LogP ≤ 50.66
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1065

Analyze 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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine?
The IUPAC name of 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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine (CID 159824746) is 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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine.
What is the SMILES notation for 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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine?
The canonical SMILES for 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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)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-].CSON(O)CCSOO[O-].CSON(O)c1cccc(OS(=O)[O-])c1.CSOONc1ccc(C)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.Cc1ccc(NS(C)(=O)=O)cc1.[Cu+2].[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.c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of 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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine?
The InChIKey is NMRPKOKEQZVXLW-UHFFFAOYSA-G. The full InChI is InChI=1S/3C32H16N8.4C8H11NO2S.3C7H9NO5S2.3C3H9NO5S2.CH4O2S.3Cu.3K.4Na/c3*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;3*1-7-3-5-8(6-4-7)9-12(2,10)11;1-7-3-5-8(6-4-7)9-10-11-12-2;2*1-14(9,10)8-6-3-2-4-7(5-6)15(11,12)13;1-14-13-8(9)6-3-2-4-7(5-6)12-15(10)11;2*1-10(5,6)4-2-3-11(7,8)9;1-10-7-4(5)2-3-11-9-8-6;1-4(2)3;;;;;;;;;;/h3*1-16H;4*3-6,9H,1-2H3;2*2-5,8H,1H3,(H,11,12,13);2-5,9H,1H3,(H,10,11);2*4H,2-3H2,1H3,(H,7,8,9);5-6H,2-3H2,1H3;1H3,(H,2,3);;;;;;;;;;/q3*-2;;;;;;;;;;;;3*+2;7*+1/p-7.
What are the key properties of 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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine?
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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine has a molecular weight of 4115.12 g/mol, XLogP of 0.66, 36 rotatable bonds, 10 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 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);[3-[hydroxy(methylsulfanyloxy)amino]phenyl] sulfite;methanesulfinate;bis(3-(methanesulfonamido)benzenesulfonate);bis(2-(methanesulfonamido)ethanesulfonate);4-methyl-N-methylsulfanylperoxyaniline;tris(N-(4-methylphenyl)methanesulfonamide);N-methylsulfanyloxy-N-(2-oxidoperoxysulfanylethyl)hydroxylamine is sourced from PubChem (CID 159824746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).