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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate)

C159H183Cu3Li8N25Na3O59S20-3 — CID 159334543

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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate)

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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate) (PubChem CID 159334543) has the molecular formula C159H183Cu3Li8N25Na3O59S20-3 and a molecular weight of 4344.80 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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate).

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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate)
• PubChem CID: 159334543
• Molecular Formula: C159H183Cu3Li8N25Na3O59S20-3
• Molecular Weight: 4344.80 g/mol
• Exact Mass: 4339.54
• 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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate)
• SMILES: CC(O)CNC(=O)CCCS(C)(=O)=O.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-].CS(=O)(=O)CCCCCS(=O)(=O)[O-].CS(=O)(=O)CCCCCS(=O)(=O)[O-].CS(=O)(=O)CCCCCS(=O)(=O)[O-].O=S([O-])CCS(=O)(=O)CCCO.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.3C6H14O5S2.C5H12O5S2.2C5H10O4S.3C4H10O6S2.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*1-12(7,8)5-3-2-4-6-13(9,10)11;6-2-1-4-12(9,10)5-3-11(7)8;2*1-10(8,9)4-2-3-5(6)7;3*1-11(6,7)2-4(5)3-12(8,9)10;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*2-6H2,1H3,(H,9,10,11);6H,1-5H2,(H,7,8);2*2-4H2,1H3,(H,6,7);3*4-5H,2-3H2,1H3,(H,8,9,10);5H,1,3-4H2;4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;;;;/q3*-2;;;;;;;;;;;-1;;3*-1;3*+2;11*+1/p-10
• InChIKey: MJGRLPGJIMESRV-UHFFFAOYSA-D
• XLogP: -28.35
• TPSA: 1417.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 77
• Rotatable Bonds: 58
• Heavy Atoms: 277
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4344.80
LogP ≤ 5	-28.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	77

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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate)?

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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate) (CID 159334543) 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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate).

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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate)?

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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate) is CC(O)CNC(=O)CCCS(C)(=O)=O.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-].CS(=O)(=O)CCCCCS(=O)(=O)[O-].CS(=O)(=O)CCCCCS(=O)(=O)[O-].CS(=O)(=O)CCCCCS(=O)(=O)[O-].O=S([O-])CCS(=O)(=O)CCCO.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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate)?

The InChIKey is MJGRLPGJIMESRV-UHFFFAOYSA-D. The full InChI is InChI=1S/3C32H16N8.C8H17NO4S.3C6H14O5S2.C5H12O5S2.2C5H10O4S.3C4H10O6S2.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*1-12(7,8)5-3-2-4-6-13(9,10)11;6-2-1-4-12(9,10)5-3-11(7)8;2*1-10(8,9)4-2-3-5(6)7;3*1-11(6,7)2-4(5)3-12(8,9)10;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*2-6H2,1H3,(H,9,10,11);6H,1-5H2,(H,7,8);2*2-4H2,1H3,(H,6,7);3*4-5H,2-3H2,1H3,(H,8,9,10);5H,1,3-4H2;4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;;;;/q3*-2;;;;;;;;;;;-1;;3*-1;3*+2;11*+1/p-10.

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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate)?

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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate) has a molecular weight of 4344.80 g/mol, XLogP of -28.35, 58 rotatable bonds, 8 hydrogen bond donors, and 77 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);2-(2-hydroxyethylsulfonyl)ethanone;2-hydroxyethylsulfonylmethanesulfinate;tris(2-hydroxy-3-methylsulfonylpropane-1-sulfonate);N-(2-hydroxypropyl)-4-methylsulfonylbutanamide;2-(3-hydroxypropylsulfonyl)ethanesulfinate;bis(4-methylsulfonylbutanoate);tris(5-methylsulfonylpentane-1-sulfonate) is sourced from PubChem (CID 159334543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).