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

C140H109Cu2K7N36Na4O49S23 — CID 159539478

About 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

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 (PubChem CID 159539478) has the molecular formula C140H109Cu2K7N36Na4O49S23 and a molecular weight of 4309.89 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159539478
• Molecular Formula: C140H109Cu2K7N36Na4O49S23
• Molecular Weight: 4309.89 g/mol
• Exact Mass: 4303.64
• IUPAC Name: 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
• SMILES: CS(=O)(=O)Nc1snc2cc(S(=O)(=O)[O-])ccc12.CS(=O)(=O)Nc1snc2cc(S(=O)(=O)[O-])ccc12.CS(=O)(=O)Nc1snc2cc(S(=O)(=O)[O-])ccc12.CS(=O)(=O)Nc1snc2cc(S(=O)(=O)[O-])ccc12.Cc1cc(NS(C)(=O)=O)n(-c2cc(OS(=O)[O-])ccc2S(=O)(=O)[O-])n1.Cc1cc(NS(C)(=O)=O)n(-c2cc(SOO[O-])ccc2S(=O)(=O)[O-])n1.Cc1cc(NS(C)(=O)=O)n(-c2cc(SOO[O-])ccc2S(=O)(=O)[O-])n1.Cc1cc(NS(C)(=O)=O)n(-c2ccc(S(=O)(=O)[O-])cc2)n1.[Cu+2].[Cu+2].[H][H].[H][H].[K+].[K+].[K+].[K+].[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
• InChI: InChI=1S/2C32H16N8.3C11H13N3O8S3.C11H13N3O5S2.4C8H8N2O5S3.2Cu.7K.4Na.2H2/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;1-7-5-11(13-24(2,17)18)14(12-7)9-6-8(22-23(15)16)3-4-10(9)25(19,20)21;2*1-7-5-11(13-24(2,16)17)14(12-7)9-6-8(23-22-21-15)3-4-10(9)25(18,19)20;1-8-7-11(13-20(2,15)16)14(12-8)9-3-5-10(6-4-9)21(17,18)19;4*1-17(11,12)10-8-6-3-2-5(18(13,14)15)4-7(6)9-16-8;;;;;;;;;;;;;;;/h2*1-16H;3-6,13H,1-2H3,(H,15,16)(H,19,20,21);2*3-6,13,15H,1-2H3,(H,18,19,20);3-7,13H,1-2H3,(H,17,18,19);4*2-4,10H,1H3,(H,13,14,15);;;;;;;;;;;;;;2*1H/q2*-2;;;;;;;;;2*+2;11*+1;;/p-11
• InChIKey: MEACLNCNWJIHSM-UHFFFAOYSA-C
• XLogP: -18.47
• TPSA: 1293.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 79
• Rotatable Bonds: 36
• Heavy Atoms: 261
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4309.89
LogP ≤ 5	-18.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	79

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CS(=O)(=O)Nc1snc2cc(S(=O)(=O)[O-])ccc12.CS(=O)(=O)Nc1snc2cc(S(=O)(=O)[O-])ccc12.CS(=O)(=O)Nc1snc2cc(S(=O)(=O)[O-])ccc12.CS(=O)(=O)Nc1snc2cc(S(=O)(=O)[O-])ccc12.Cc1cc(NS(C)(=O)=O)n(-c2cc(OS(=O)[O-])ccc2S(=O)(=O)[O-])n1.Cc1cc(NS(C)(=O)=O)n(-c2cc(SOO[O-])ccc2S(=O)(=O)[O-])n1.Cc1cc(NS(C)(=O)=O)n(-c2cc(SOO[O-])ccc2S(=O)(=O)[O-])n1.Cc1cc(NS(C)(=O)=O)n(-c2ccc(S(=O)(=O)[O-])cc2)n1.[Cu+2].[Cu+2].[H][H].[H][H].[K+].[K+].[K+].[K+].[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;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?

The InChIKey is MEACLNCNWJIHSM-UHFFFAOYSA-C. The full InChI is InChI=1S/2C32H16N8.3C11H13N3O8S3.C11H13N3O5S2.4C8H8N2O5S3.2Cu.7K.4Na.2H2/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;1-7-5-11(13-24(2,17)18)14(12-7)9-6-8(22-23(15)16)3-4-10(9)25(19,20)21;2*1-7-5-11(13-24(2,16)17)14(12-7)9-6-8(23-22-21-15)3-4-10(9)25(18,19)20;1-8-7-11(13-20(2,15)16)14(12-8)9-3-5-10(6-4-9)21(17,18)19;4*1-17(11,12)10-8-6-3-2-5(18(13,14)15)4-7(6)9-16-8;;;;;;;;;;;;;;;/h2*1-16H;3-6,13H,1-2H3,(H,15,16)(H,19,20,21);2*3-6,13,15H,1-2H3,(H,18,19,20);3-7,13H,1-2H3,(H,17,18,19);4*2-4,10H,1H3,(H,13,14,15);;;;;;;;;;;;;;2*1H/q2*-2;;;;;;;;;2*+2;11*+1;;/p-11.

What are the key properties of 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?

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 has a molecular weight of 4309.89 g/mol, XLogP of -18.47, 36 rotatable bonds, 8 hydrogen bond donors, and 79 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159539478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).