dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane)

C83H78Cu2N24O22S8 — CID 157275552

About dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane)

dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane) (PubChem CID 157275552) has the molecular formula C83H78Cu2N24O22S8 and a molecular weight of 2147.31 g/mol. Its IUPAC name is dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane).

Molecular Properties

• Compound Name: dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane)
• PubChem CID: 157275552
• Molecular Formula: C83H78Cu2N24O22S8
• Molecular Weight: 2147.31 g/mol
• Exact Mass: 2144.21
• IUPAC Name: dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane)
• SMILES: C.C.CS(=O)(=O)NCCNc1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CSOOO.CSOOO.[Cu+2].[Cu+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
• InChI: InChI=1S/2C32H16N8.C12H17N7O8S3.CH5NO2S.4CH4O3S.2CH4.2Cu/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;1-29(21,22)15-5-4-14-11-17-10(13)18-12(19-11)16-8-6-7(30(23,24)25)2-3-9(8)28-27-26-20;3*1-5(2,3)4;2*1-5-4-3-2;;;;/h2*1-16H;2-3,6,15,20H,4-5H2,1H3,(H,23,24,25)(H4,13,14,16,17,18,19);1H3,(H2,2,3,4);2*1H3,(H,2,3,4);2*2H,1H3;2*1H4;;/q2*-2;;;;;;;;;2*+2
• InChIKey: AZBAIPLBKOWMCG-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 685.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 15
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2147.31
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

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'}

Frequently Asked Questions

What is the IUPAC name of dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane)?

The IUPAC name of dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane) (CID 157275552) is dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane).

What is the SMILES notation for dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane)?

The canonical SMILES for dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane) is C.C.CS(=O)(=O)NCCNc1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1.CS(=O)(=O)O.CS(=O)(=O)O.CS(N)(=O)=O.CSOOO.CSOOO.[Cu+2].[Cu+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 dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane)?

The InChIKey is AZBAIPLBKOWMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H16N8.C12H17N7O8S3.CH5NO2S.4CH4O3S.2CH4.2Cu/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;1-29(21,22)15-5-4-14-11-17-10(13)18-12(19-11)16-8-6-7(30(23,24)25)2-3-9(8)28-27-26-20;3*1-5(2,3)4;2*1-5-4-3-2;;;;/h2*1-16H;2-3,6,15,20H,4-5H2,1H3,(H,23,24,25)(H4,13,14,16,17,18,19);1H3,(H2,2,3,4);2*1H3,(H,2,3,4);2*2H,1H3;2*1H4;;/q2*-2;;;;;;;;;2*+2.

What are the key properties of dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane)?

dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane) has a molecular weight of 2147.31 g/mol, XLogP of 12.64, 15 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;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);methane;methanesulfonamide;methanesulfonic acid;bis(trioxidanylsulfanylmethane) is sourced from PubChem (CID 157275552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).