copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid

C49H49CuN15O11S4 — CID 157426871

IUPACcopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid
SMILESCC.CC.CS(=O)(=O)NCCNc1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1.CS(=O)(=O)O.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.C12H17N7O8S3.2C2H6.CH4O3S.Cu/c1-2-10-18-17(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;2*1-2;1-5(2,3)4;/h1-16H;2-3,6,15,20H,4-5H2,1H3,(H,23,24,25)(H4,13,14,16,17,18,19);2*1-2H3;1H3,(H,2,3,4);/q-2;;;;;+2
InChIKeyBQBGGOFUTGIOBM-UHFFFAOYSA-N
MW1215.84 g/mol
LogP7.51
Rot. Bonds11

About copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid

copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid (PubChem CID 157426871) has the molecular formula C49H49CuN15O11S4 and a molecular weight of 1215.84 g/mol. Its IUPAC name is copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid.

Molecular Properties

Compound Namecopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid
PubChem CID157426871
Molecular FormulaC49H49CuN15O11S4
Molecular Weight1215.84 g/mol
Exact Mass1214.19
IUPAC Namecopper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid
SMILESCC.CC.CS(=O)(=O)NCCNc1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1.CS(=O)(=O)O.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
InChIInChI=1S/C32H16N8.C12H17N7O8S3.2C2H6.CH4O3S.Cu/c1-2-10-18-17(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;2*1-2;1-5(2,3)4;/h1-16H;2-3,6,15,20H,4-5H2,1H3,(H,23,24,25)(H4,13,14,16,17,18,19);2*1-2H3;1H3,(H,2,3,4);/q-2;;;;;+2
InChIKeyBQBGGOFUTGIOBM-UHFFFAOYSA-N
XLogP7.51
TPSA387.89 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001215.84
LogP ≤ 57.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

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 copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid?
The IUPAC name of copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid (CID 157426871) is copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid.
What is the SMILES notation for copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid?
The canonical SMILES for copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid is CC.CC.CS(=O)(=O)NCCNc1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)n1.CS(=O)(=O)O.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.
What is the InChIKey of copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid?
The InChIKey is BQBGGOFUTGIOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8.C12H17N7O8S3.2C2H6.CH4O3S.Cu/c1-2-10-18-17(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;2*1-2;1-5(2,3)4;/h1-16H;2-3,6,15,20H,4-5H2,1H3,(H,23,24,25)(H4,13,14,16,17,18,19);2*1-2H3;1H3,(H,2,3,4);/q-2;;;;;+2.
What are the key properties of copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid?
copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid has a molecular weight of 1215.84 g/mol, XLogP of 7.51, 11 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for copper;3-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid;ethane;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;methanesulfonic acid is sourced from PubChem (CID 157426871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).