copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron

C39H25CuN11O13S5 — CID 56843266

About copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron

copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron (PubChem CID 56843266) has the molecular formula C39H25CuN11O13S5 and a molecular weight of 1079.57 g/mol. Its IUPAC name is copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron.

Molecular Properties

• Compound Name: copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron
• PubChem CID: 56843266
• Molecular Formula: C39H25CuN11O13S5
• Molecular Weight: 1079.57 g/mol
• Exact Mass: 1077.95
• IUPAC Name: copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron
• SMILES: Cc1c(N)cc(NS(=O)(=O)c2ccc3c4nc5[n-]c(nc6nc(nc7nc(nc([n-]4)c3c2)-c2ccc(S(N)(=O)=O)cc2-7)-c2ccc(S(=O)(=O)[O-])cc2-6)c2ccc(S(=O)(=O)[O-])cc52)cc1S(=O)(=O)[O-].[Cu+2].[H+].[H+].[H+]
• InChI: InChI=1S/C39H25N11O13S5.Cu/c1-16-30(40)10-17(11-31(16)68(61,62)63)50-65(53,54)19-3-7-23-27(13-19)37-44-32-22-6-2-18(64(41,51)52)12-26(22)36(42-32)43-34-24-8-4-20(66(55,56)57)14-28(24)39(47-34)49-35-25-9-5-21(67(58,59)60)15-29(25)38(48-35)46-33(23)45-37;/h2-15,50H,40H2,1H3,(H5-2,41,42,43,44,45,46,47,48,49,51,52,55,56,57,58,59,60,61,62,63);/q-2;+2
• InChIKey: KMRPRCRWKHTXEF-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 409.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.57
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron?

The IUPAC name of copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron (CID 56843266) is copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron.

What is the SMILES notation for copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron?

The canonical SMILES for copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron is Cc1c(N)cc(NS(=O)(=O)c2ccc3c4nc5[n-]c(nc6nc(nc7nc(nc([n-]4)c3c2)-c2ccc(S(N)(=O)=O)cc2-7)-c2ccc(S(=O)(=O)[O-])cc2-6)c2ccc(S(=O)(=O)[O-])cc52)cc1S(=O)(=O)[O-].[Cu+2].[H+].[H+].[H+].

What is the InChIKey of copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron?

The InChIKey is KMRPRCRWKHTXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N11O13S5.Cu/c1-16-30(40)10-17(11-31(16)68(61,62)63)50-65(53,54)19-3-7-23-27(13-19)37-44-32-22-6-2-18(64(41,51)52)12-26(22)36(42-32)43-34-24-8-4-20(66(55,56)57)14-28(24)39(47-34)49-35-25-9-5-21(67(58,59)60)15-29(25)38(48-35)46-33(23)45-37;/h2-15,50H,40H2,1H3,(H5-2,41,42,43,44,45,46,47,48,49,51,52,55,56,57,58,59,60,61,62,63);/q-2;+2.

What are the key properties of copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron?

copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron has a molecular weight of 1079.57 g/mol, XLogP of 2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for copper;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-sulfamoyl-2,11,20,29,38,39-hexaza-37,40-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(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15-disulfonate;hydron is sourced from PubChem (CID 56843266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).