copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate

C41H20ClCuN14Na3O11S4 — CID 139263183

About copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate

copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate (PubChem CID 139263183) has the molecular formula C41H20ClCuN14Na3O11S4 and a molecular weight of 1180.93 g/mol. Its IUPAC name is copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate.

Molecular Properties

• Compound Name: copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate
• PubChem CID: 139263183
• Molecular Formula: C41H20ClCuN14Na3O11S4
• Molecular Weight: 1180.93 g/mol
• Exact Mass: 1178.90
• IUPAC Name: copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate
• SMILES: Nc1nc(Cl)nc(Nc2cccc(NS(=O)(=O)c3ccc4c(c3)-c3nc-4nc4[n-]c(nc5nc(nc6[n-]c(n3)c3c(S(=O)(=O)[O-])cccc63)-c3c-5cccc3S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])ccc43)c2)n1.[Cu+2].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C41H23ClN14O11S4.Cu.3Na/c42-39-53-40(43)55-41(54-39)44-17-4-1-5-18(14-17)56-68(57,58)19-10-12-21-25(15-19)36-47-31(21)45-32-22-13-11-20(69(59,60)61)16-26(22)35(46-32)48-33-23-6-2-8-27(70(62,63)64)29(23)37(49-33)50-34-24-7-3-9-28(71(65,66)67)30(24)38(51-34)52-36;;;;/h1-16,56H,(H6-2,43,44,45,46,47,48,49,50,51,52,53,54,55,59,60,61,62,63,64,65,66,67);;;;/q-2;+2;3*+1/p-3
• InChIKey: UYRBLZLNEKOHPX-UHFFFAOYSA-K
• XLogP: -5.19
• TPSA: 400.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.93
LogP ≤ 5	-5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate?

The IUPAC name of copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate (CID 139263183) is copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate.

What is the SMILES notation for copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate?

The canonical SMILES for copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate is Nc1nc(Cl)nc(Nc2cccc(NS(=O)(=O)c3ccc4c(c3)-c3nc-4nc4[n-]c(nc5nc(nc6[n-]c(n3)c3c(S(=O)(=O)[O-])cccc63)-c3c-5cccc3S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])ccc43)c2)n1.[Cu+2].[Na+].[Na+].[Na+].

What is the InChIKey of copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate?

The InChIKey is UYRBLZLNEKOHPX-UHFFFAOYSA-K. The full InChI is InChI=1S/C41H23ClN14O11S4.Cu.3Na/c42-39-53-40(43)55-41(54-39)44-17-4-1-5-18(14-17)56-68(57,58)19-10-12-21-25(15-19)36-47-31(21)45-32-22-13-11-20(69(59,60)61)16-26(22)35(46-32)48-33-23-6-2-8-27(70(62,63)64)29(23)37(49-33)50-34-24-7-3-9-28(71(65,66)67)30(24)38(51-34)52-36;;;;/h1-16,56H,(H6-2,43,44,45,46,47,48,49,50,51,52,53,54,55,59,60,61,62,63,64,65,66,67);;;;/q-2;+2;3*+1/p-3.

What are the key properties of copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate?

copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate has a molecular weight of 1180.93 g/mol, XLogP of -5.19, 8 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for copper;trisodium;34-[[3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]sulfamoyl]-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-nonadecaene-5,14,24-trisulfonate is sourced from PubChem (CID 139263183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).