tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate)

C149H170Cu3Li4N26Na7O59S24-3 — CID 158056119

About tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate)

tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate) (PubChem CID 158056119) has the molecular formula C149H170Cu3Li4N26Na7O59S24-3 and a molecular weight of 4418.06 g/mol. Its IUPAC name is tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate).

Molecular Properties

• Compound Name: tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate)
• PubChem CID: 158056119
• Molecular Formula: C149H170Cu3Li4N26Na7O59S24-3
• Molecular Weight: 4418.06 g/mol
• Exact Mass: 4412.22
• IUPAC Name: tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate)
• SMILES: CN1CCS(C)(OOCCCSON=O)CC1.CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].O=S([O-])CS(=O)(=O)CCO.O=S([O-])CS(=O)(=O)CCO.O=S([O-])CS(=O)(=O)CCO.[CH3-].[CH3-].[CH3-].[Cu+2].[Cu+2].[Cu+2].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[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
• InChI: InChI=1S/3C32H16N8.C9H20N2O4S2.8C4H10O5S2.3C3H8O5S2.3CH3.3Cu.4Li.7Na/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;1-11-4-8-17(2,9-5-11)15-13-6-3-7-16-14-10-12;8*1-10(5,6)3-2-4-11(7,8)9;3*4-1-2-10(7,8)3-9(5)6;;;;;;;;;;;;;;;;;/h3*1-16H;3-9H2,1-2H3;8*2-4H2,1H3,(H,7,8,9);3*4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;;;;/q3*-2;;;;;;;;;;;;;3*-1;3*+2;11*+1/p-11
• InChIKey: CPRUNKAIDIDKIT-UHFFFAOYSA-C
• XLogP: -24.84
• TPSA: 1391.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 80
• Rotatable Bonds: 52
• Heavy Atoms: 272
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	4418.06
LogP ≤ 5	-24.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	80

Frequently Asked Questions

What is the IUPAC name of tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate)?

The IUPAC name of tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate) (CID 158056119) is tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate).

What is the SMILES notation for tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate)?

The canonical SMILES for tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate) is CN1CCS(C)(OOCCCSON=O)CC1.CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)[O-].O=S([O-])CS(=O)(=O)CCO.O=S([O-])CS(=O)(=O)CCO.O=S([O-])CS(=O)(=O)CCO.[CH3-].[CH3-].[CH3-].[Cu+2].[Cu+2].[Cu+2].[Li+].[Li+].[Li+].[Li+].[Na+].[Na+].[Na+].[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;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate)?

The InChIKey is CPRUNKAIDIDKIT-UHFFFAOYSA-C. The full InChI is InChI=1S/3C32H16N8.C9H20N2O4S2.8C4H10O5S2.3C3H8O5S2.3CH3.3Cu.4Li.7Na/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;1-11-4-8-17(2,9-5-11)15-13-6-3-7-16-14-10-12;8*1-10(5,6)3-2-4-11(7,8)9;3*4-1-2-10(7,8)3-9(5)6;;;;;;;;;;;;;;;;;/h3*1-16H;3-9H2,1-2H3;8*2-4H2,1H3,(H,7,8,9);3*4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;;;;/q3*-2;;;;;;;;;;;;;3*-1;3*+2;11*+1/p-11.

What are the key properties of tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate)?

tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate) has a molecular weight of 4418.06 g/mol, XLogP of -24.84, 52 rotatable bonds, 3 hydrogen bond donors, and 80 hydrogen bond acceptors.

Where does this data come from?

All data for tricopper;tetralithium;heptasodium;carbanide;3-[(1,4-dimethyl-1,4-thiazinan-1-yl)peroxy]propylsulfanyl nitrite;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);tris(2-hydroxyethylsulfonylmethanesulfinate);octakis(3-methylsulfonylpropane-1-sulfonate) is sourced from PubChem (CID 158056119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).