Tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate)
C155H176Cu3Li8N25Na3O59S20-2 — CID 158859333
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate)
SMILESCC(CCS(C)(=O)=O)S(=O)(=O)[O-].CC(CCS(C)(=O)=O)S(=O)(=O)[O-].CC(CCS(C)(=O)=O)S(=O)(=O)[O-].CC(O)CNC(=O)CCCS(C)(=O)=O.CCC(S)(OO)S(=O)(=O)CO.CS(=O)(=O)CC(O)CS(=O)(=O)[O-].CS(=O)(=O)CC(O)CS(=O)(=O)[O-].CS(=O)(=O)CC(O)CS(=O)(=O)[O-].CS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCC(=O)[O-].O=S([O-])CS(=O)(=O)CCO.O=[C-]CS(=O)(=O)CCO.[CH3-].[CH3-].[CH3-].[Cu+2].[Cu+2].[Cu+2].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[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
InChIInChI=1S/3C32H16N8.C8H17NO4S.3C5H12O5S2.2C5H10O4S.3C4H10O6S2.C4H10O5S2.C4H7O4S.C3H8O5S2.3CH3.3Cu.8Li.3Na/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;1-7(10)6-9-8(11)4-3-5-14(2,12)13;3*1-5(12(8,9)10)3-4-11(2,6)7;2*1-10(8,9)4-2-3-5(6)7;3*1-11(6,7)2-4(5)3-12(8,9)10;1-2-4(10,9-6)11(7,8)3-5;5-1-3-9(7,8)4-2-6;4-1-2-10(7,8)3-9(5)6;;;;;;;;;;;;;;;;;/h3*1-16H;7,10H,3-6H2,1-2H3,(H,9,11);3*5H,3-4H2,1-2H3,(H,8,9,10);2*2-4H2,1H3,(H,6,7);3*4-5H,2-3H2,1H3,(H,8,9,10);5-6,10H,2-3H2,1H3;5H,1,3-4H2;4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;;;;/q3*-2;;;;;;;;;;;-1;;3*-1;3*+2;11*+1/p-9
InChIKeyLOVGPXPAYBSRSR-UHFFFAOYSA-E
MW4289.70 g/mol
LogP-28.36
Rot. Bonds50
About Tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate)
Tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate) (PubChem CID 158859333) has the molecular formula C155H176Cu3Li8N25Na3O59S20-2 and a molecular weight of 4289.70 g/mol. Its IUPAC name is tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate).
Molecular Properties
| Compound Name | Tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate) |
|---|---|
| PubChem CID | 158859333 |
| Molecular Formula | C155H176Cu3Li8N25Na3O59S20-2 |
| Molecular Weight | 4289.70 g/mol |
| Exact Mass | 4284.48 |
| IUPAC Name | tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate) |
| SMILES | CC(CCS(C)(=O)=O)S(=O)(=O)[O-].CC(CCS(C)(=O)=O)S(=O)(=O)[O-].CC(CCS(C)(=O)=O)S(=O)(=O)[O-].CC(O)CNC(=O)CCCS(C)(=O)=O.CCC(S)(OO)S(=O)(=O)CO.CS(=O)(=O)CC(O)CS(=O)(=O)[O-].CS(=O)(=O)CC(O)CS(=O)(=O)[O-].CS(=O)(=O)CC(O)CS(=O)(=O)[O-].CS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCC(=O)[O-].O=S([O-])CS(=O)(=O)CCO.O=[C-]CS(=O)(=O)CCO.[CH3-].[CH3-].[CH3-].[Cu+2].[Cu+2].[Cu+2].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[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.C8H17NO4S.3C5H12O5S2.2C5H10O4S.3C4H10O6S2.C4H10O5S2.C4H7O4S.C3H8O5S2.3CH3.3Cu.8Li.3Na/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;1-7(10)6-9-8(11)4-3-5-14(2,12)13;3*1-5(12(8,9)10)3-4-11(2,6)7;2*1-10(8,9)4-2-3-5(6)7;3*1-11(6,7)2-4(5)3-12(8,9)10;1-2-4(10,9-6)11(7,8)3-5;5-1-3-9(7,8)4-2-6;4-1-2-10(7,8)3-9(5)6;;;;;;;;;;;;;;;;;/h3*1-16H;7,10H,3-6H2,1-2H3,(H,9,11);3*5H,3-4H2,1-2H3,(H,8,9,10);2*2-4H2,1H3,(H,6,7);3*4-5H,2-3H2,1H3,(H,8,9,10);5-6,10H,2-3H2,1H3;5H,1,3-4H2;4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;;;;/q3*-2;;;;;;;;;;;-1;;3*-1;3*+2;11*+1/p-9 |
| InChIKey | LOVGPXPAYBSRSR-UHFFFAOYSA-E |
| XLogP | -28.36 |
| TPSA | 1407.13 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 78 |
| Rotatable Bonds | 50 |
| Heavy Atoms | 273 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4289.70 |
| LogP ≤ 5 | -28.36 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 78 |
Frequently Asked Questions
What is the IUPAC name of Tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate)?
The IUPAC name of Tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate) (CID 158859333) is tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate).
What is the SMILES notation for Tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate)?
The canonical SMILES for Tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate) is CC(CCS(C)(=O)=O)S(=O)(=O)[O-].CC(CCS(C)(=O)=O)S(=O)(=O)[O-].CC(CCS(C)(=O)=O)S(=O)(=O)[O-].CC(O)CNC(=O)CCCS(C)(=O)=O.CCC(S)(OO)S(=O)(=O)CO.CS(=O)(=O)CC(O)CS(=O)(=O)[O-].CS(=O)(=O)CC(O)CS(=O)(=O)[O-].CS(=O)(=O)CC(O)CS(=O)(=O)[O-].CS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCC(=O)[O-].O=S([O-])CS(=O)(=O)CCO.O=[C-]CS(=O)(=O)CCO.[CH3-].[CH3-].[CH3-].[Cu+2].[Cu+2].[Cu+2].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[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;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate)?
The InChIKey is LOVGPXPAYBSRSR-UHFFFAOYSA-E. The full InChI is InChI=1S/3C32H16N8.C8H17NO4S.3C5H12O5S2.2C5H10O4S.3C4H10O6S2.C4H10O5S2.C4H7O4S.C3H8O5S2.3CH3.3Cu.8Li.3Na/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;1-7(10)6-9-8(11)4-3-5-14(2,12)13;3*1-5(12(8,9)10)3-4-11(2,6)7;2*1-10(8,9)4-2-3-5(6)7;3*1-11(6,7)2-4(5)3-12(8,9)10;1-2-4(10,9-6)11(7,8)3-5;5-1-3-9(7,8)4-2-6;4-1-2-10(7,8)3-9(5)6;;;;;;;;;;;;;;;;;/h3*1-16H;7,10H,3-6H2,1-2H3,(H,9,11);3*5H,3-4H2,1-2H3,(H,8,9,10);2*2-4H2,1H3,(H,6,7);3*4-5H,2-3H2,1H3,(H,8,9,10);5-6,10H,2-3H2,1H3;5H,1,3-4H2;4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;;;;/q3*-2;;;;;;;;;;;-1;;3*-1;3*+2;11*+1/p-9.
What are the key properties of Tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate)?
Tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate) has a molecular weight of 4289.70 g/mol, XLogP of -28.36, 50 rotatable bonds, 10 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for Tricopper;octalithium;trisodium;carbanide;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);(1-hydroperoxy-1-sulfanylpropyl)sulfonylmethanol;2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;tris(4-methylsulfonylbutane-2-sulfonate);bis(4-methylsulfonylbutanoate) is sourced from PubChem (CID 158859333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158859333 — identifiers, structure, computed properties (public domain)
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