Tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate)
C148H162Cu3K4N24Na8O56S20-6 — CID 158799968
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate)
SMILESCS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCC(=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.O=S([O-])CS(=O)(=O)CCO.O=[C-]CS(=O)(=O)CCO.O=[C-]CS(=O)(=O)CCO.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cu+2].[Cu+2].[Cu+2].[K+].[K+].[K+].[K+].[Na+].[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
InChIInChI=1S/3C32H16N8.2C5H10O4S.4C4H10O5S2.2C4H7O4S.4C3H8O5S2.6CH3.3Cu.4K.8Na/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;2*1-10(8,9)4-2-3-5(6)7;4*1-10(5,6)3-2-4-11(7,8)9;2*5-1-3-9(7,8)4-2-6;4*4-1-2-10(7,8)3-9(5)6;;;;;;;;;;;;;;;;;;;;;/h3*1-16H;2*2-4H2,1H3,(H,6,7);4*2-4H2,1H3,(H,7,8,9);2*5H,1,3-4H2;4*4H,1-3H2,(H,5,6);6*1H3;;;;;;;;;;;;;;;/q3*-2;;;;;;;2*-1;;;;;6*-1;3*+2;12*+1/p-10
InChIKeyYGCBCWOKQLFZKR-UHFFFAOYSA-D
MW4345.33 g/mol
LogP-31.96
Rot. Bonds48
About Tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate)
Tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate) (PubChem CID 158799968) has the molecular formula C148H162Cu3K4N24Na8O56S20-6 and a molecular weight of 4345.33 g/mol. Its IUPAC name is tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate).
Molecular Properties
| Compound Name | Tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate) |
|---|---|
| PubChem CID | 158799968 |
| Molecular Formula | C148H162Cu3K4N24Na8O56S20-6 |
| Molecular Weight | 4345.33 g/mol |
| Exact Mass | 4339.06 |
| IUPAC Name | tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate) |
| SMILES | CS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCC(=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.O=S([O-])CS(=O)(=O)CCO.O=[C-]CS(=O)(=O)CCO.O=[C-]CS(=O)(=O)CCO.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cu+2].[Cu+2].[Cu+2].[K+].[K+].[K+].[K+].[Na+].[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/3C32H16N8.2C5H10O4S.4C4H10O5S2.2C4H7O4S.4C3H8O5S2.6CH3.3Cu.4K.8Na/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;2*1-10(8,9)4-2-3-5(6)7;4*1-10(5,6)3-2-4-11(7,8)9;2*5-1-3-9(7,8)4-2-6;4*4-1-2-10(7,8)3-9(5)6;;;;;;;;;;;;;;;;;;;;;/h3*1-16H;2*2-4H2,1H3,(H,6,7);4*2-4H2,1H3,(H,7,8,9);2*5H,1,3-4H2;4*4H,1-3H2,(H,5,6);6*1H3;;;;;;;;;;;;;;;/q3*-2;;;;;;;2*-1;;;;;6*-1;3*+2;12*+1/p-10 |
| InChIKey | YGCBCWOKQLFZKR-UHFFFAOYSA-D |
| XLogP | -31.96 |
| TPSA | 1351.40 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 74 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 263 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4345.33 |
| LogP ≤ 5 | -31.96 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 74 |
Frequently Asked Questions
What is the IUPAC name of Tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate)?
The IUPAC name of Tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate) (CID 158799968) is tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate).
What is the SMILES notation for Tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate)?
The canonical SMILES for Tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate) is CS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCC(=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.O=S([O-])CS(=O)(=O)CCO.O=[C-]CS(=O)(=O)CCO.O=[C-]CS(=O)(=O)CCO.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[Cu+2].[Cu+2].[Cu+2].[K+].[K+].[K+].[K+].[Na+].[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;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate)?
The InChIKey is YGCBCWOKQLFZKR-UHFFFAOYSA-D. The full InChI is InChI=1S/3C32H16N8.2C5H10O4S.4C4H10O5S2.2C4H7O4S.4C3H8O5S2.6CH3.3Cu.4K.8Na/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;2*1-10(8,9)4-2-3-5(6)7;4*1-10(5,6)3-2-4-11(7,8)9;2*5-1-3-9(7,8)4-2-6;4*4-1-2-10(7,8)3-9(5)6;;;;;;;;;;;;;;;;;;;;;/h3*1-16H;2*2-4H2,1H3,(H,6,7);4*2-4H2,1H3,(H,7,8,9);2*5H,1,3-4H2;4*4H,1-3H2,(H,5,6);6*1H3;;;;;;;;;;;;;;;/q3*-2;;;;;;;2*-1;;;;;6*-1;3*+2;12*+1/p-10.
What are the key properties of Tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate)?
Tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate) has a molecular weight of 4345.33 g/mol, XLogP of -31.96, 48 rotatable bonds, 6 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for Tricopper;tetrapotassium;octasodium;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);bis(2-(2-hydroxyethylsulfonyl)ethanone);tetrakis(2-hydroxyethylsulfonylmethanesulfinate);bis(4-methylsulfonylbutanoate);tetrakis(3-methylsulfonylpropane-1-sulfonate) is sourced from PubChem (CID 158799968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158799968 — identifiers, structure, computed properties (public domain)
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