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

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).