copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid

C32H18CuN10O10S4 — CID 58982679

IUPACcopper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid
SMILESNOOSc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(S(=O)(=O)O)c41)-c1cccc(S(=O)(=O)O)c1-3)c1cccc(S(N)(=O)=O)c21.[Cu+2]
InChIInChI=1S/C32H18N10O10S4.Cu/c33-51-52-53-17-9-1-5-13-21(17)29-35-25(13)37-30-22-14(6-2-10-18(22)54(34,43)44)26(38-30)39-31-24-16(8-4-12-20(24)56(48,49)50)28(41-31)42-32-23-15(27(36-29)40-32)7-3-11-19(23)55(45,46)47;/h1-12H,33H2,(H4-2,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50);/q-2;+2
InChIKeyGLDUWBRDGPGZNJ-UHFFFAOYSA-N
MW894.37 g/mol
LogP3.09
Rot. Bonds6

About copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid

copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid (PubChem CID 58982679) has the molecular formula C32H18CuN10O10S4 and a molecular weight of 894.37 g/mol. Its IUPAC name is copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid.

Molecular Properties

Compound Namecopper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid
PubChem CID58982679
Molecular FormulaC32H18CuN10O10S4
Molecular Weight894.37 g/mol
Exact Mass892.94
IUPAC Namecopper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid
SMILESNOOSc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(S(=O)(=O)O)c41)-c1cccc(S(=O)(=O)O)c1-3)c1cccc(S(N)(=O)=O)c21.[Cu+2]
InChIInChI=1S/C32H18N10O10S4.Cu/c33-51-52-53-17-9-1-5-13-21(17)29-35-25(13)37-30-22-14(6-2-10-18(22)54(34,43)44)26(38-30)39-31-24-16(8-4-12-20(24)56(48,49)50)28(41-31)42-32-23-15(27(36-29)40-32)7-3-11-19(23)55(45,46)47;/h1-12H,33H2,(H4-2,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50);/q-2;+2
InChIKeyGLDUWBRDGPGZNJ-UHFFFAOYSA-N
XLogP3.09
TPSA318.92 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.37
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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 copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid?
The IUPAC name of copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid (CID 58982679) is copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid.
What is the SMILES notation for copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid?
The canonical SMILES for copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid is NOOSc1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1cccc(S(=O)(=O)O)c41)-c1cccc(S(=O)(=O)O)c1-3)c1cccc(S(N)(=O)=O)c21.[Cu+2].
What is the InChIKey of copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid?
The InChIKey is GLDUWBRDGPGZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18N10O10S4.Cu/c33-51-52-53-17-9-1-5-13-21(17)29-35-25(13)37-30-22-14(6-2-10-18(22)54(34,43)44)26(38-30)39-31-24-16(8-4-12-20(24)56(48,49)50)28(41-31)42-32-23-15(27(36-29)40-32)7-3-11-19(23)55(45,46)47;/h1-12H,33H2,(H4-2,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50);/q-2;+2.
What are the key properties of copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid?
copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid has a molecular weight of 894.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper 23-aminoperoxysulfanyl-32-sulfamoyl-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-nonadecaene-5,14-disulfonic acid is sourced from PubChem (CID 58982679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).