Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate

C₄₁H₄₀K₃N₁₁O₁₅S₆Zn — CID 158506666

About Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate

Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate (PubChem CID 158506666) has the molecular formula C₄₁H₄₀K₃N₁₁O₁₅S₆Zn and a molecular weight of 1301.92 g/mol. Its IUPAC name is tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate.

Molecular Properties

• Compound Name: Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate
• PubChem CID: 158506666
• Molecular Formula: C₄₁H₄₀K₃N₁₁O₁₅S₆Zn
• Molecular Weight: 1301.92 g/mol
• Exact Mass: 1298.92
• IUPAC Name: tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate
• SMILES: CNS(=O)(=O)CCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].[K+].[K+].[K+].[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.3C3H9NO5S2.3K.Zn/c1-2-10-18-17(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;2*1-10(5,6)4-2-3-11(7,8)9;1-4-10(5,6)2-3-11(7,8)9;;;;/h1-16H;3*4H,2-3H2,1H3,(H,7,8,9);;;;/q-2;;;;3*+1;+2/p-3
• InChIKey: HKNVNWOYMJOGSN-UHFFFAOYSA-K
• XLogP: -8.62
• TPSA: 415.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1301.92
LogP ≤ 5	-8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate?

The IUPAC name of Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate (CID 158506666) is tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate.

What is the SMILES notation for Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate?

The canonical SMILES for Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate is CNS(=O)(=O)CCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].CS(=O)(=O)NCCS(=O)(=O)[O-].[K+].[K+].[K+].[Zn+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate?

The InChIKey is HKNVNWOYMJOGSN-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H16N8.3C3H9NO5S2.3K.Zn/c1-2-10-18-17(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;2*1-10(5,6)4-2-3-11(7,8)9;1-4-10(5,6)2-3-11(7,8)9;;;;/h1-16H;3*4H,2-3H2,1H3,(H,7,8,9);;;;/q-2;;;;3*+1;+2/p-3.

What are the key properties of Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate?

Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate has a molecular weight of 1301.92 g/mol, XLogP of -8.62, 12 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for Tripotassium;zinc;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-(methanesulfonamido)ethanesulfonate);2-(methylsulfamoyl)ethanesulfonate is sourced from PubChem (CID 158506666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158506666 — identifiers, structure, computed properties (public domain)

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