tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate)

C164H203Cu3Li12N28O72S28-3 — CID 159556872

About tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate)

tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate) (PubChem CID 159556872) has the molecular formula C164H203Cu3Li12N28O72S28-3 and a molecular weight of 4890.36 g/mol. Its IUPAC name is tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate).

Molecular Properties

• Compound Name: tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate)
• PubChem CID: 159556872
• Molecular Formula: C164H203Cu3Li12N28O72S28-3
• Molecular Weight: 4890.36 g/mol
• Exact Mass: 4884.51
• IUPAC Name: tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate)
• SMILES: CS(=O)(=O)CCCCCS(=O)(=O)[O-].CS(=O)(=O)CCCCCS(=O)(=O)[O-].CS(=O)(=O)CCCCCS(=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)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-])CCS(=O)(=O)CCCO.O=S([O-])CS(=O)(=O)CCO.O=S([O-])CS(=O)(=O)CCO.[CH3-].[CH3-].[CH3-].[Cu+2].[Cu+2].[Cu+2].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].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/3C32H16N8.4C7H17NO8S3.3C6H14O5S2.C5H12O5S2.2C4H10O5S2.2C3H8O5S2.3CH3.3Cu.12Li/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*1-12(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(5,6)3-2-4-11(7,8)9;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*2-6H2,1H3,(H,9,10,11);6H,1-5H2,(H,7,8);2*2-4H2,1H3,(H,7,8,9);2*4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;;;;;/q3*-2;;;;;;;;;;;;;3*-1;3*+2;12*+1/p-12
• InChIKey: IDHSYDAXCVNIAQ-UHFFFAOYSA-B
• XLogP: -34.60
• TPSA: 1687.78 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 90
• Rotatable Bonds: 76
• Heavy Atoms: 307
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4890.36
LogP ≤ 5	-34.60
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	90

Frequently Asked Questions

What is the IUPAC name of tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate)?

The IUPAC name of tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate) (CID 159556872) is tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate).

What is the SMILES notation for tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate)?

The canonical SMILES for tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate) is CS(=O)(=O)CCCCCS(=O)(=O)[O-].CS(=O)(=O)CCCCCS(=O)(=O)[O-].CS(=O)(=O)CCCCCS(=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)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-])CCS(=O)(=O)CCCO.O=S([O-])CS(=O)(=O)CCO.O=S([O-])CS(=O)(=O)CCO.[CH3-].[CH3-].[CH3-].[Cu+2].[Cu+2].[Cu+2].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].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;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate)?

The InChIKey is IDHSYDAXCVNIAQ-UHFFFAOYSA-B. The full InChI is InChI=1S/3C32H16N8.4C7H17NO8S3.3C6H14O5S2.C5H12O5S2.2C4H10O5S2.2C3H8O5S2.3CH3.3Cu.12Li/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*1-12(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(5,6)3-2-4-11(7,8)9;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*2-6H2,1H3,(H,9,10,11);6H,1-5H2,(H,7,8);2*2-4H2,1H3,(H,7,8,9);2*4H,1-3H2,(H,5,6);3*1H3;;;;;;;;;;;;;;;/q3*-2;;;;;;;;;;;;;3*-1;3*+2;12*+1/p-12.

What are the key properties of tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate)?

tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate) has a molecular weight of 4890.36 g/mol, XLogP of -34.60, 76 rotatable bonds, 11 hydrogen bond donors, and 90 hydrogen bond acceptors.

Where does this data come from?

All data for tricopper;dodecalithium;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-hydroxyethylsulfonylmethanesulfinate);1-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate;tris(2-hydroxy-3-(3-methylsulfonylpropylsulfonylamino)propane-1-sulfonate);2-(3-hydroxypropylsulfonyl)ethanesulfinate;tris(5-methylsulfonylpentane-1-sulfonate);bis(3-methylsulfonylpropane-1-sulfonate) is sourced from PubChem (CID 159556872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).