dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate)

C96H106Cu2K4N16Na4O40S16-2 — CID 158079718

About dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate)

dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate) (PubChem CID 158079718) has the molecular formula C96H106Cu2K4N16Na4O40S16-2 and a molecular weight of 3012.49 g/mol. Its IUPAC name is dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate).

Molecular Properties

• Compound Name: dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate)
• PubChem CID: 158079718
• Molecular Formula: C96H106Cu2K4N16Na4O40S16-2
• Molecular Weight: 3012.49 g/mol
• Exact Mass: 3007.90
• IUPAC Name: dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate)
• SMILES: 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-].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].[K+].[K+].[K+].[K+].[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/2C32H16N8.6C4H10O5S2.2C3H8O5S2.2CH3.2Cu.4K.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;6*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;6*2-4H2,1H3,(H,7,8,9);2*4H,1-3H2,(H,5,6);2*1H3;;;;;;;;;;/q2*-2;;;;;;;;;2*-1;2*+2;8*+1/p-8
• InChIKey: ZYCZZYHFISBQPL-UHFFFAOYSA-F
• XLogP: -20.56
• TPSA: 948.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 52
• Rotatable Bonds: 32
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3012.49
LogP ≤ 5	-20.56
H-Bond Donors ≤ 5	2
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;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate)?

The IUPAC name of dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate) (CID 158079718) is dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate).

What is the SMILES notation for dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate)?

The canonical SMILES for dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate) is 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-].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].[K+].[K+].[K+].[K+].[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;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate)?

The InChIKey is ZYCZZYHFISBQPL-UHFFFAOYSA-F. The full InChI is InChI=1S/2C32H16N8.6C4H10O5S2.2C3H8O5S2.2CH3.2Cu.4K.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;6*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;6*2-4H2,1H3,(H,7,8,9);2*4H,1-3H2,(H,5,6);2*1H3;;;;;;;;;;/q2*-2;;;;;;;;;2*-1;2*+2;8*+1/p-8.

What are the key properties of dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate)?

dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate) has a molecular weight of 3012.49 g/mol, XLogP of -20.56, 32 rotatable bonds, 2 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;tetrapotassium;tetrasodium;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);hexakis(3-methylsulfonylpropane-1-sulfonate) is sourced from PubChem (CID 158079718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).