copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate

C44H36CuN8Na4O20S8 — CID 134693681

About copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate

copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate (PubChem CID 134693681) has the molecular formula C44H36CuN8Na4O20S8 and a molecular weight of 1408.85 g/mol. Its IUPAC name is copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate.

Molecular Properties

• Compound Name: copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate
• PubChem CID: 134693681
• Molecular Formula: C44H36CuN8Na4O20S8
• Molecular Weight: 1408.85 g/mol
• Exact Mass: 1406.87
• IUPAC Name: copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate
• SMILES: O=S(=O)([O-])CCCS(=O)(=O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(S(=O)(=O)CCCS(=O)(=O)[O-])c41)-c1cccc(S(=O)(=O)CCCS(=O)(=O)[O-])c1-3)c1cccc(S(=O)(=O)CCCS(=O)(=O)[O-])c21.[Cu+2].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C44H40N8O20S8.Cu.4Na/c53-73(54,17-5-21-77(61,62)63)29-13-1-9-25-33(29)41-45-37(25)49-42-34-26(10-2-14-30(34)74(55,56)18-6-22-78(64,65)66)39(46-42)51-44-36-28(12-4-16-32(36)76(59,60)20-8-24-80(70,71)72)40(48-44)52-43-35-27(38(47-43)50-41)11-3-15-31(35)75(57,58)19-7-23-79(67,68)69;;;;;/h1-4,9-16H,5-8,17-24H2,(H4-2,45,46,47,48,49,50,51,52,61,62,63,64,65,66,67,68,69,70,71,72);;;;;/q-2;+2;4*+1/p-4
• InChIKey: KSBHTBNGQIGOPU-UHFFFAOYSA-J
• XLogP: -11.02
• TPSA: 470.90 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1408.85
LogP ≤ 5	-11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate?

The IUPAC name of copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate (CID 134693681) is copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate.

What is the SMILES notation for copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate?

The canonical SMILES for copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate is O=S(=O)([O-])CCCS(=O)(=O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(S(=O)(=O)CCCS(=O)(=O)[O-])c41)-c1cccc(S(=O)(=O)CCCS(=O)(=O)[O-])c1-3)c1cccc(S(=O)(=O)CCCS(=O)(=O)[O-])c21.[Cu+2].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate?

The InChIKey is KSBHTBNGQIGOPU-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H40N8O20S8.Cu.4Na/c53-73(54,17-5-21-77(61,62)63)29-13-1-9-25-33(29)41-45-37(25)49-42-34-26(10-2-14-30(34)74(55,56)18-6-22-78(64,65)66)39(46-42)51-44-36-28(12-4-16-32(36)76(59,60)20-8-24-80(70,71)72)40(48-44)52-43-35-27(38(47-43)50-41)11-3-15-31(35)75(57,58)19-7-23-79(67,68)69;;;;;/h1-4,9-16H,5-8,17-24H2,(H4-2,45,46,47,48,49,50,51,52,61,62,63,64,65,66,67,68,69,70,71,72);;;;;/q-2;+2;4*+1/p-4.

What are the key properties of copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate?

copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate has a molecular weight of 1408.85 g/mol, XLogP of -11.02, 20 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for copper;tetrasodium;3-[[14,23,32-tris(3-sulfonatopropylsulfonyl)-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-5-yl]sulfonyl]propane-1-sulfonate is sourced from PubChem (CID 134693681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).