copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate

C39H22CuN11Na3O13S5 — CID 170846679

About copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate

copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate (PubChem CID 170846679) has the molecular formula C39H22CuN11Na3O13S5 and a molecular weight of 1145.52 g/mol. Its IUPAC name is copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate.

Molecular Properties

• Compound Name: copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate
• PubChem CID: 170846679
• Molecular Formula: C39H22CuN11Na3O13S5
• Molecular Weight: 1145.52 g/mol
• Exact Mass: 1143.90
• IUPAC Name: copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate
• SMILES: Cc1c(N)cc(NS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3nc(nc4nc([n-]c5[n-]c(n2)c2ccc(S(#N)(O)O)cc52)-c2ccc(S(=O)(=O)[O-])cc2-4)-c2ccc(S(=O)(=O)[O-])cc2-3)cc1S(=O)(=O)[O-].[Cu+2].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C39H25N11O13S5.Cu.3Na/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,(H5-2,42,43,44,45,46,47,48,49,51,52,55,56,57,58,59,60,61,62,63);;;;/q-2;+2;3*+1/p-3
• InChIKey: UXMIGUFUJGWNRL-UHFFFAOYSA-K
• XLogP: -4.97
• TPSA: 413.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.52
LogP ≤ 5	-4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate?

The IUPAC name of copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate (CID 170846679) is copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate.

What is the SMILES notation for copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate?

The canonical SMILES for copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate is Cc1c(N)cc(NS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3nc(nc4nc([n-]c5[n-]c(n2)c2ccc(S(#N)(O)O)cc52)-c2ccc(S(=O)(=O)[O-])cc2-4)-c2ccc(S(=O)(=O)[O-])cc2-3)cc1S(=O)(=O)[O-].[Cu+2].[Na+].[Na+].[Na+].

What is the InChIKey of copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate?

The InChIKey is UXMIGUFUJGWNRL-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H25N11O13S5.Cu.3Na/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,(H5-2,42,43,44,45,46,47,48,49,51,52,55,56,57,58,59,60,61,62,63);;;;/q-2;+2;3*+1/p-3.

What are the key properties of copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate?

copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate has a molecular weight of 1145.52 g/mol, XLogP of -4.97, 6 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for copper;trisodium;33-[(3-amino-4-methyl-5-sulfonatophenyl)sulfamoyl]-24-[azanylidyne(dihydroxy)-λ6-sulfanyl]-2,11,29,37,39,40-hexaza-20,38-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(40),11,13(18),14,16,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-6,15-disulfonate is sourced from PubChem (CID 170846679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).