copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride

C64H100Cl4CuN16O16S4 — CID 158019696

About copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride

copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride (PubChem CID 158019696) has the molecular formula C64H100Cl4CuN16O16S4 and a molecular weight of 1683.23 g/mol. Its IUPAC name is copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride.

Molecular Properties

• Compound Name: copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride
• PubChem CID: 158019696
• Molecular Formula: C64H100Cl4CuN16O16S4
• Molecular Weight: 1683.23 g/mol
• Exact Mass: 1679.44
• IUPAC Name: copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride
• SMILES: CNS(=O)(=O)CCCN(CCO)CCO.CS(=O)(=O)NCCCN(CCO)CCO.CS(=O)(=O)NCCCN(CCO)CCO.CSON(O)CCCN(CCO)CCO.Cl.Cl.Cl.Cl.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.4C8H20N2O4S.4ClH.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;1-9-15(13,14)8-2-3-10(4-6-11)5-7-12;2*1-15(13,14)9-3-2-4-10(5-7-11)6-8-12;1-15-14-10(13)4-2-3-9(5-7-11)6-8-12;;;;;/h1-16H;3*9,11-12H,2-8H2,1H3;11-13H,2-8H2,1H3;4*1H;/q-2;;;;;;;;;+2
• InChIKey: FFXIDDBOKPICKM-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 451.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 37
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.23
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride?

The IUPAC name of copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride (CID 158019696) is copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride.

What is the SMILES notation for copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride?

The canonical SMILES for copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride is CNS(=O)(=O)CCCN(CCO)CCO.CS(=O)(=O)NCCCN(CCO)CCO.CS(=O)(=O)NCCCN(CCO)CCO.CSON(O)CCCN(CCO)CCO.Cl.Cl.Cl.Cl.[Cu+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride?

The InChIKey is FFXIDDBOKPICKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N8.4C8H20N2O4S.4ClH.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;1-9-15(13,14)8-2-3-10(4-6-11)5-7-12;2*1-15(13,14)9-3-2-4-10(5-7-11)6-8-12;1-15-14-10(13)4-2-3-9(5-7-11)6-8-12;;;;;/h1-16H;3*9,11-12H,2-8H2,1H3;11-13H,2-8H2,1H3;4*1H;/q-2;;;;;;;;;+2.

What are the key properties of copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride?

copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride has a molecular weight of 1683.23 g/mol, XLogP of 2.01, 37 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for copper;3-[bis(2-hydroxyethyl)amino]-N-methylpropane-1-sulfonamide;bis(N-[3-[bis(2-hydroxyethyl)amino]propyl]methanesulfonamide);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-[2-hydroxyethyl-[3-[hydroxy(methylsulfanyloxy)amino]propyl]amino]ethanol;tetrahydrochloride is sourced from PubChem (CID 158019696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).