copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide

C48H56CuN16O16S8 — CID 134915794

About copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide

copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide (PubChem CID 134915794) has the molecular formula C48H56CuN16O16S8 and a molecular weight of 1433.15 g/mol. Its IUPAC name is copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide.

Molecular Properties

• Compound Name: copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide
• PubChem CID: 134915794
• Molecular Formula: C48H56CuN16O16S8
• Molecular Weight: 1433.15 g/mol
• Exact Mass: 1431.11
• IUPAC Name: copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide
• SMILES: CCNS(=O)(=O)c1cc2c(c(S(=O)(=O)NCC)c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(S(=O)(=O)NCC)cc(S(=O)(=O)NCC)cc41)-c1cc(S(=O)(=O)NCC)cc(S(=O)(=O)NCC)c1-3)c1c(S(=O)(=O)NCC)cc(S(=O)(=O)NCC)cc21.[Cu+2]
• InChI: InChI=1S/C48H56N16O16S8.Cu/c1-9-49-81(65,66)25-17-29-37(33(21-25)85(73,74)53-13-5)45-59-41(29)57-42-30-18-26(82(67,68)50-10-2)22-34(86(75,76)54-14-6)38(30)47(60-42)64-48-40-32(20-28(84(71,72)52-12-4)24-36(40)88(79,80)56-16-8)44(62-48)58-43-31-19-27(83(69,70)51-11-3)23-35(87(77,78)55-15-7)39(31)46(61-43)63-45;/h17-24,49-56H,9-16H2,1-8H3;/q-2;+2
• InChIKey: RVKPFBWJGOKKQS-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 474.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.15
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide?

The IUPAC name of copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide (CID 134915794) is copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide.

What is the SMILES notation for copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide?

The canonical SMILES for copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide is CCNS(=O)(=O)c1cc2c(c(S(=O)(=O)NCC)c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(S(=O)(=O)NCC)cc(S(=O)(=O)NCC)cc41)-c1cc(S(=O)(=O)NCC)cc(S(=O)(=O)NCC)c1-3)c1c(S(=O)(=O)NCC)cc(S(=O)(=O)NCC)cc21.[Cu+2].

What is the InChIKey of copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide?

The InChIKey is RVKPFBWJGOKKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N16O16S8.Cu/c1-9-49-81(65,66)25-17-29-37(33(21-25)85(73,74)53-13-5)45-59-41(29)57-42-30-18-26(82(67,68)50-10-2)22-34(86(75,76)54-14-6)38(30)47(60-42)64-48-40-32(20-28(84(71,72)52-12-4)24-36(40)88(79,80)56-16-8)44(62-48)58-43-31-19-27(83(69,70)51-11-3)23-35(87(77,78)55-15-7)39(31)46(61-43)63-45;/h17-24,49-56H,9-16H2,1-8H3;/q-2;+2.

What are the key properties of copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide?

copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide has a molecular weight of 1433.15 g/mol, XLogP of 0.51, 24 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for copper 5-N,7-N,15-N,17-N,23-N,25-N,33-N,35-N-octaethyl-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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-5,7,15,17,23,25,33,35-octasulfonamide is sourced from PubChem (CID 134915794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).