copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate

C44H36CuN8Na4O20S8 — CID 138394532

IUPACcopper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCS(=O)(=O)c1ccc2c(c1)-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)c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc21.[Cu+2].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H40N8O20S8.Cu.4Na/c53-73(54,15-3-19-77(61,62)63)25-11-13-27-31(23-25)42-46-37(27)45-41-32-24-26(74(55,56)16-4-20-78(64,65)66)12-14-28(32)38(47-41)49-43-36-30(8-2-10-34(36)76(59,60)18-6-22-80(70,71)72)40(51-43)52-44-35-29(39(48-42)50-44)7-1-9-33(35)75(57,58)17-5-21-79(67,68)69;;;;;/h1-2,7-14,23-24H,3-6,15-22H2,(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
InChIKeyBWNASXGSECJTGN-UHFFFAOYSA-J
MW1408.85 g/mol
LogP-11.02
Rot. Bonds20

About copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate

copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate (PubChem CID 138394532) has the molecular formula C44H36CuN8Na4O20S8 and a molecular weight of 1408.85 g/mol. Its IUPAC name is copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate.

Molecular Properties

Compound Namecopper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate
PubChem CID138394532
Molecular FormulaC44H36CuN8Na4O20S8
Molecular Weight1408.85 g/mol
Exact Mass1406.87
IUPAC Namecopper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCS(=O)(=O)c1ccc2c(c1)-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)c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc21.[Cu+2].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C44H40N8O20S8.Cu.4Na/c53-73(54,15-3-19-77(61,62)63)25-11-13-27-31(23-25)42-46-37(27)45-41-32-24-26(74(55,56)16-4-20-78(64,65)66)12-14-28(32)38(47-41)49-43-36-30(8-2-10-34(36)76(59,60)18-6-22-80(70,71)72)40(51-43)52-44-35-29(39(48-42)50-44)7-1-9-33(35)75(57,58)17-5-21-79(67,68)69;;;;;/h1-2,7-14,23-24H,3-6,15-22H2,(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
InChIKeyBWNASXGSECJTGN-UHFFFAOYSA-J
XLogP-11.02
TPSA470.90 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001408.85
LogP ≤ 5-11.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?
The IUPAC name of copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate (CID 138394532) is copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate.
What is the SMILES notation for copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?
The canonical SMILES for copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate is O=S(=O)([O-])CCCS(=O)(=O)c1ccc2c(c1)-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)c1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc21.[Cu+2].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?
The InChIKey is BWNASXGSECJTGN-UHFFFAOYSA-J. The full InChI is InChI=1S/C44H40N8O20S8.Cu.4Na/c53-73(54,15-3-19-77(61,62)63)25-11-13-27-31(23-25)42-46-37(27)45-41-32-24-26(74(55,56)16-4-20-78(64,65)66)12-14-28(32)38(47-41)49-43-36-30(8-2-10-34(36)76(59,60)18-6-22-80(70,71)72)40(51-43)52-44-35-29(39(48-42)50-44)7-1-9-33(35)75(57,58)17-5-21-79(67,68)69;;;;;/h1-2,7-14,23-24H,3-6,15-22H2,(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-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate?
copper;tetrasodium;3-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-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-[[15,23,32-tris(3-sulfonatopropylsulfonyl)-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaen-6-yl]sulfonyl]propane-1-sulfonate is sourced from PubChem (CID 138394532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).