tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate)

C160H187Cu3Li8N28Na4O68S24-3 — CID 159389811

About tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate)

tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate) (PubChem CID 159389811) has the molecular formula C160H187Cu3Li8N28Na4O68S24-3 and a molecular weight of 4698.12 g/mol. Its IUPAC name is tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate).

Molecular Properties

• Compound Name: tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate)
• PubChem CID: 159389811
• Molecular Formula: C160H187Cu3Li8N28Na4O68S24-3
• Molecular Weight: 4698.12 g/mol
• Exact Mass: 4692.41
• IUPAC Name: tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate)
• SMILES: CS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)NCCC(O)S(=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=[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+].[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/3C32H16N8.4C7H17NO8S3.3C5H10O4S.2C4H10O5S2.C4H7O4S.2C3H8O5S2.3CH3.3Cu.8Li.4Na/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;1-17(10,11)5-2-6-18(12,13)8-4-3-7(9)19(14,15)16;3*1-17(10,11)3-2-4-18(12,13)8-5-7(9)6-19(14,15)16;3*1-10(8,9)4-2-3-5(6)7;2*1-10(5,6)3-2-4-11(7,8)9;5-1-3-9(7,8)4-2-6;2*4-1-2-10(7,8)3-9(5)6;;;;;;;;;;;;;;;;;;/h3*1-16H;4*7-9H,2-6H2,1H3,(H,14,15,16);3*2-4H2,1H3,(H,6,7);2*2-4H2,1H3,(H,7,8,9);5H,1,3-4H2;2*4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;;;;;/q3*-2;;;;;;;;;;-1;;;3*-1;3*+2;12*+1/p-11
• InChIKey: ASDSJPFDGBMDMC-UHFFFAOYSA-C
• XLogP: -38.31
• TPSA: 1613.51 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 86
• Rotatable Bonds: 68
• Heavy Atoms: 295
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4698.12
LogP ≤ 5	-38.31
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	86

Frequently Asked Questions

What is the IUPAC name of tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate)?

The IUPAC name of tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate) (CID 159389811) is tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate).

What is the SMILES notation for tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate)?

The canonical SMILES for tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate) is CS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCC(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)NCC(O)CS(=O)(=O)[O-].CS(=O)(=O)CCCS(=O)(=O)NCCC(O)S(=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=[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+].[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;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate)?

The InChIKey is ASDSJPFDGBMDMC-UHFFFAOYSA-C. The full InChI is InChI=1S/3C32H16N8.4C7H17NO8S3.3C5H10O4S.2C4H10O5S2.C4H7O4S.2C3H8O5S2.3CH3.3Cu.8Li.4Na/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;1-17(10,11)5-2-6-18(12,13)8-4-3-7(9)19(14,15)16;3*1-17(10,11)3-2-4-18(12,13)8-5-7(9)6-19(14,15)16;3*1-10(8,9)4-2-3-5(6)7;2*1-10(5,6)3-2-4-11(7,8)9;5-1-3-9(7,8)4-2-6;2*4-1-2-10(7,8)3-9(5)6;;;;;;;;;;;;;;;;;;/h3*1-16H;4*7-9H,2-6H2,1H3,(H,14,15,16);3*2-4H2,1H3,(H,6,7);2*2-4H2,1H3,(H,7,8,9);5H,1,3-4H2;2*4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;;;;;/q3*-2;;;;;;;;;;-1;;;3*-1;3*+2;12*+1/p-11.

What are the key properties of tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate)?

tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate) has a molecular weight of 4698.12 g/mol, XLogP of -38.31, 68 rotatable bonds, 11 hydrogen bond donors, and 86 hydrogen bond acceptors.

Where does this data come from?

All data for tricopper;octalithium;tetrasodium;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);2-(2-hydroxyethylsulfonyl)ethanone;bis(2-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);tris(4-methylsulfonylbutanoate);bis(3-methylsulfonylpropane-1-sulfonate) is sourced from PubChem (CID 159389811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).