dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate)

C101H120Cu2Li3N17Na4O40S16-2 — CID 158910200

About dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate)

dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate) (PubChem CID 158910200) has the molecular formula C101H120Cu2Li3N17Na4O40S16-2 and a molecular weight of 2965.10 g/mol. Its IUPAC name is dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate).

Molecular Properties

• Compound Name: dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate)
• PubChem CID: 158910200
• Molecular Formula: C101H120Cu2Li3N17Na4O40S16-2
• Molecular Weight: 2965.10 g/mol
• Exact Mass: 2961.21
• IUPAC Name: dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate)
• SMILES: CC.CC(O)CNS(=O)(=O)CCCS(C)(=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-].CS(=O)(=O)CCCS(=O)(=O)[O-].O=S([O-])CS(=O)(=O)CCO.O=S([O-])CS(=O)(=O)CCO.[CH3-].[CH3-].[Cu+2].[Cu+2].[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
• InChI: InChI=1S/2C32H16N8.C7H17NO5S2.5C4H10O5S2.2C3H8O5S2.C2H6.2CH3.2Cu.3Li.4Na/c2*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(9)6-8-15(12,13)5-3-4-14(2,10)11;5*1-10(5,6)3-2-4-11(7,8)9;2*4-1-2-10(7,8)3-9(5)6;1-2;;;;;;;;;;;/h2*1-16H;7-9H,3-6H2,1-2H3;5*2-4H2,1H3,(H,7,8,9);2*4H,1-3H2,(H,5,6);1-2H3;2*1H3;;;;;;;;;/q2*-2;;;;;;;;;;2*-1;2*+2;7*+1/p-7
• InChIKey: AOSSUPKZDBEQAY-UHFFFAOYSA-G
• XLogP: -16.78
• TPSA: 957.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 52
• Rotatable Bonds: 35
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2965.10
LogP ≤ 5	-16.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate)?

The IUPAC name of dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate) (CID 158910200) is dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate).

What is the SMILES notation for dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate)?

The canonical SMILES for dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate) is CC.CC(O)CNS(=O)(=O)CCCS(C)(=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-].CS(=O)(=O)CCCS(=O)(=O)[O-].O=S([O-])CS(=O)(=O)CCO.O=S([O-])CS(=O)(=O)CCO.[CH3-].[CH3-].[Cu+2].[Cu+2].[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.

What is the InChIKey of dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate)?

The InChIKey is AOSSUPKZDBEQAY-UHFFFAOYSA-G. The full InChI is InChI=1S/2C32H16N8.C7H17NO5S2.5C4H10O5S2.2C3H8O5S2.C2H6.2CH3.2Cu.3Li.4Na/c2*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(9)6-8-15(12,13)5-3-4-14(2,10)11;5*1-10(5,6)3-2-4-11(7,8)9;2*4-1-2-10(7,8)3-9(5)6;1-2;;;;;;;;;;;/h2*1-16H;7-9H,3-6H2,1-2H3;5*2-4H2,1H3,(H,7,8,9);2*4H,1-3H2,(H,5,6);1-2H3;2*1H3;;;;;;;;;/q2*-2;;;;;;;;;;2*-1;2*+2;7*+1/p-7.

What are the key properties of dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate)?

dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate) has a molecular weight of 2965.10 g/mol, XLogP of -16.78, 35 rotatable bonds, 4 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;trilithium;tetrasodium;carbanide;ethane;bis(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);N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide;pentakis(3-methylsulfonylpropane-1-sulfonate) is sourced from PubChem (CID 158910200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).