dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate)

C108H138Cu2Li4N20O41S16-2 — CID 161366330

About dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate)

dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate) (PubChem CID 161366330) has the molecular formula C108H138Cu2Li4N20O41S16-2 and a molecular weight of 3040.32 g/mol. Its IUPAC name is dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate).

Molecular Properties

• Compound Name: dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate)
• PubChem CID: 161366330
• Molecular Formula: C108H138Cu2Li4N20O41S16-2
• Molecular Weight: 3040.32 g/mol
• Exact Mass: 3036.41
• IUPAC Name: dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate)
• SMILES: CC(O)CNOS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=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+].[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
• InChI: InChI=1S/2C32H16N8.C7H17NO6S2.3C7H17NO5S2.2C4H10O5S2.2C3H8O5S2.2CH3.2Cu.4Li/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)6-8-14-16(12,13)5-3-4-15(2,10)11;3*1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;2*1-10(5,6)3-2-4-11(7,8)9;2*4-1-2-10(7,8)3-9(5)6;;;;;;;;/h2*1-16H;7-9H,3-6H2,1-2H3;3*7-9H,3-6H2,1-2H3;2*2-4H2,1H3,(H,7,8,9);2*4H,1-3H2,(H,5,6);2*1H3;;;;;;/q2*-2;;;;;;;;;2*-1;2*+2;4*+1/p-4
• InChIKey: GQCGECQJJCIHRN-UHFFFAOYSA-J
• XLogP: -9.62
• TPSA: 994.15 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 54
• Rotatable Bonds: 45
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3040.32
LogP ≤ 5	-9.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate)?

The IUPAC name of dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate) (CID 161366330) is dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate).

What is the SMILES notation for dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate)?

The canonical SMILES for dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate) is CC(O)CNOS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=O)=O.CC(O)CNS(=O)(=O)CCCS(C)(=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+].[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.

What is the InChIKey of dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate)?

The InChIKey is GQCGECQJJCIHRN-UHFFFAOYSA-J. The full InChI is InChI=1S/2C32H16N8.C7H17NO6S2.3C7H17NO5S2.2C4H10O5S2.2C3H8O5S2.2CH3.2Cu.4Li/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)6-8-14-16(12,13)5-3-4-15(2,10)11;3*1-7(9)6-8-15(12,13)5-3-4-14(2,10)11;2*1-10(5,6)3-2-4-11(7,8)9;2*4-1-2-10(7,8)3-9(5)6;;;;;;;;/h2*1-16H;7-9H,3-6H2,1-2H3;3*7-9H,3-6H2,1-2H3;2*2-4H2,1H3,(H,7,8,9);2*4H,1-3H2,(H,5,6);2*1H3;;;;;;/q2*-2;;;;;;;;;2*-1;2*+2;4*+1/p-4.

What are the key properties of dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate)?

dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate) has a molecular weight of 3040.32 g/mol, XLogP of -9.62, 45 rotatable bonds, 10 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;tetralithium;carbanide;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);(2-hydroxypropylamino) 3-methylsulfonylpropane-1-sulfonate;tris(N-(2-hydroxypropyl)-3-methylsulfonylpropane-1-sulfonamide);bis(3-methylsulfonylpropane-1-sulfonate) is sourced from PubChem (CID 161366330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).