tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate)

C158H194Cu3Li8N29O58S24-3 — CID 159045732

About tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate)

tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate) (PubChem CID 159045732) has the molecular formula C158H194Cu3Li8N29O58S24-3 and a molecular weight of 4443.21 g/mol. Its IUPAC name is tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate).

Molecular Properties

• Compound Name: tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate)
• PubChem CID: 159045732
• Molecular Formula: C158H194Cu3Li8N29O58S24-3
• Molecular Weight: 4443.21 g/mol
• Exact Mass: 4437.56
• IUPAC Name: tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate)
• SMILES: CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CN1CCS(C)(OOCCCSN=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-].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+].[Li+].[Li+].[Li+].[Li+].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.C9H20N2O3S2.3C7H17NO5S2.5C4H10O5S2.3C3H8O5S2.3CH3.3Cu.8Li/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;1-11-4-8-16(2,9-5-11)14-13-6-3-7-15-10-12;3*1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;5*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;3*7-9H,3-6H2,1-2H3;5*2-4H2,1H3,(H,7,8,9);3*4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;/q3*-2;;;;;;;;;;;;;3*-1;3*+2;8*+1/p-8
• InChIKey: CKDSAWGUACWIAZ-UHFFFAOYSA-F
• XLogP: -16.52
• TPSA: 1409.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 79
• Rotatable Bonds: 60
• Heavy Atoms: 280
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4443.21
LogP ≤ 5	-16.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	79

Frequently Asked Questions

What is the IUPAC name of tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate)?

The IUPAC name of tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate) (CID 159045732) is tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate).

What is the SMILES notation for tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate)?

The canonical SMILES for tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate) is CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CN1CCS(C)(OOCCCSN=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-].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+].[Li+].[Li+].[Li+].[Li+].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;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate)?

The InChIKey is CKDSAWGUACWIAZ-UHFFFAOYSA-F. The full InChI is InChI=1S/3C32H16N8.C9H20N2O3S2.3C7H17NO5S2.5C4H10O5S2.3C3H8O5S2.3CH3.3Cu.8Li/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;1-11-4-8-16(2,9-5-11)14-13-6-3-7-15-10-12;3*1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;5*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;3*7-9H,3-6H2,1-2H3;5*2-4H2,1H3,(H,7,8,9);3*4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;/q3*-2;;;;;;;;;;;;;3*-1;3*+2;8*+1/p-8.

What are the key properties of tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate)?

tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate) has a molecular weight of 4443.21 g/mol, XLogP of -16.52, 60 rotatable bonds, 9 hydrogen bond donors, and 79 hydrogen bond acceptors.

Where does this data come from?

All data for tricopper;octalithium;carbanide;1,4-dimethyl-1-(3-nitrososulfanylpropylperoxy)-1,4-thiazinane;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);tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);pentakis(3-methylsulfonylpropane-1-sulfonate) is sourced from PubChem (CID 159045732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).