copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid

C39H35CuN9O10S4 — CID 59045706

About copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid

copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid (PubChem CID 59045706) has the molecular formula C39H35CuN9O10S4 and a molecular weight of 981.58 g/mol. Its IUPAC name is copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid.

Molecular Properties

• Compound Name: copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid
• PubChem CID: 59045706
• Molecular Formula: C39H35CuN9O10S4
• Molecular Weight: 981.58 g/mol
• Exact Mass: 980.07
• IUPAC Name: copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid
• SMILES: CCSCCCCNC(=O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1cc(S(O)(O)O)ccc1-3)c1c2CC=C(S(O)(O)O)C1.[Cu+2]
• InChI: InChI=1S/C39H36N9O10S4.Cu/c1-2-59-15-4-3-14-40-39(49)26-7-5-6-25-30(26)38-47-33-24-13-10-21(62(56,57)58)18-29(24)37(45-33)46-36-28-17-20(61(53,54)55)9-12-23(28)32(44-36)43-35-27-16-19(60(50,51)52)8-11-22(27)31(42-35)41-34(25)48-38;/h5-10,12-13,17-18H,2-4,11,14-16H2,1H3,(H9-,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58);/q-1;+2/p-1
• InChIKey: VXGPMMVHEQTXBY-UHFFFAOYSA-M
• XLogP: 7.27
• TPSA: 310.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	981.58
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid?

The IUPAC name of copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid (CID 59045706) is copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid.

What is the SMILES notation for copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid?

The canonical SMILES for copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid is CCSCCCCNC(=O)c1cccc2c1-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1cc(S(O)(O)O)ccc1-3)c1c2CC=C(S(O)(O)O)C1.[Cu+2].

What is the InChIKey of copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid?

The InChIKey is VXGPMMVHEQTXBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H36N9O10S4.Cu/c1-2-59-15-4-3-14-40-39(49)26-7-5-6-25-30(26)38-47-33-24-13-10-21(62(56,57)58)18-29(24)37(45-33)46-36-28-17-20(61(53,54)55)9-12-23(28)32(44-36)43-35-27-16-19(60(50,51)52)8-11-22(27)31(42-35)41-34(25)48-38;/h5-10,12-13,17-18H,2-4,11,14-16H2,1H3,(H9-,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58);/q-1;+2/p-1.

What are the key properties of copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid?

copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid has a molecular weight of 981.58 g/mol, XLogP of 7.27, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for copper 14-(4-ethylsulfanylbutylcarbamoyl)-25,34-bis(trihydroxy-λ4-sulfanyl)-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),14,16,19,21,24,27,29,31(36),32,34-octadecaene-6-sulfonic acid is sourced from PubChem (CID 59045706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).