tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate

C56H28N8Na4O16S4Zn — CID 59044507

IUPACtetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(Oc2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(Oc6cccc(SOO[O-])c6)cc52)-c2ccc(Oc5cccc(SOO[O-])c5)cc2-4)c2ccc(Oc4cccc(S(=O)(=O)[O-])c4)cc32)c1.[Na+].[Na+].[Na+].[Na+].[Zn+2]
InChIInChI=1S/C56H32N8O16S4.4Na.Zn/c65-77-79-81-37-9-1-5-29(21-37)73-33-13-17-41-45(25-33)54-58-49(41)57-53-46-26-34(74-30-6-2-10-38(22-30)82-80-78-66)14-18-42(46)50(59-53)61-55-48-28-36(76-32-8-4-12-40(24-32)84(70,71)72)16-20-44(48)52(63-55)64-56-47-27-35(15-19-43(47)51(60-54)62-56)75-31-7-3-11-39(23-31)83(67,68)69;;;;;/h1-28H,(H4-2,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72);;;;;/q-2;4*+1;+2/p-4
InChIKeySXWBXWSHMBNANR-UHFFFAOYSA-J
MW1354.50 g/mol
LogP-2.42
Rot. Bonds16

About tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate

tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate (PubChem CID 59044507) has the molecular formula C56H28N8Na4O16S4Zn and a molecular weight of 1354.50 g/mol. Its IUPAC name is tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate.

Molecular Properties

Compound Nametetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate
PubChem CID59044507
Molecular FormulaC56H28N8Na4O16S4Zn
Molecular Weight1354.50 g/mol
Exact Mass1351.94
IUPAC Nametetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate
SMILESO=S(=O)([O-])c1cccc(Oc2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(Oc6cccc(SOO[O-])c6)cc52)-c2ccc(Oc5cccc(SOO[O-])c5)cc2-4)c2ccc(Oc4cccc(S(=O)(=O)[O-])c4)cc32)c1.[Na+].[Na+].[Na+].[Na+].[Zn+2]
InChIInChI=1S/C56H32N8O16S4.4Na.Zn/c65-77-79-81-37-9-1-5-29(21-37)73-33-13-17-41-45(25-33)54-58-49(41)57-53-46-26-34(74-30-6-2-10-38(22-30)82-80-78-66)14-18-42(46)50(59-53)61-55-48-28-36(76-32-8-4-12-40(24-32)84(70,71)72)16-20-44(48)52(63-55)64-56-47-27-35(15-19-43(47)51(60-54)62-56)75-31-7-3-11-39(23-31)83(67,68)69;;;;;/h1-28H,(H4-2,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72);;;;;/q-2;4*+1;+2/p-4
InChIKeySXWBXWSHMBNANR-UHFFFAOYSA-J
XLogP-2.42
TPSA339.90 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001354.50
LogP ≤ 5-2.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate?
The IUPAC name of tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate (CID 59044507) is tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate.
What is the SMILES notation for tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate?
The canonical SMILES for tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate is O=S(=O)([O-])c1cccc(Oc2ccc3c(c2)-c2nc-3nc3[n-]c(nc4nc(nc5[n-]c(n2)c2ccc(Oc6cccc(SOO[O-])c6)cc52)-c2ccc(Oc5cccc(SOO[O-])c5)cc2-4)c2ccc(Oc4cccc(S(=O)(=O)[O-])c4)cc32)c1.[Na+].[Na+].[Na+].[Na+].[Zn+2].
What is the InChIKey of tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate?
The InChIKey is SXWBXWSHMBNANR-UHFFFAOYSA-J. The full InChI is InChI=1S/C56H32N8O16S4.4Na.Zn/c65-77-79-81-37-9-1-5-29(21-37)73-33-13-17-41-45(25-33)54-58-49(41)57-53-46-26-34(74-30-6-2-10-38(22-30)82-80-78-66)14-18-42(46)50(59-53)61-55-48-28-36(76-32-8-4-12-40(24-32)84(70,71)72)16-20-44(48)52(63-55)64-56-47-27-35(15-19-43(47)51(60-54)62-56)75-31-7-3-11-39(23-31)83(67,68)69;;;;;/h1-28H,(H4-2,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72);;;;;/q-2;4*+1;+2/p-4.
What are the key properties of tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate?
tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate has a molecular weight of 1354.50 g/mol, XLogP of -2.42, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;zinc;3-[[24,33-bis(3-oxidoperoxysulfanylphenoxy)-15-(3-sulfonatophenoxy)-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]oxy]benzenesulfonate is sourced from PubChem (CID 59044507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).