zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide

C48H34I3N9O4Zn — CID 15987490

About zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide

zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide (PubChem CID 15987490) has the molecular formula C48H34I3N9O4Zn and a molecular weight of 1246.96 g/mol. Its IUPAC name is zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide.

Molecular Properties

• Compound Name: zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide
• PubChem CID: 15987490
• Molecular Formula: C48H34I3N9O4Zn
• Molecular Weight: 1246.96 g/mol
• Exact Mass: 1244.92
• IUPAC Name: zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide
• SMILES: C[N+](C)(C)c1cccc(Oc2cccc3c4nc5[nH]c(nc6nc(nc7nc(nc([nH]4)c23)-c2ccc(Oc3ccc(C(=O)O)cc3)cc2-7)-c2ccccc2-6)c2ccccc52)c1.[I-].[I-].[I-].[Zn+2]
• InChI: InChI=1S/C48H33N9O4.3HI.Zn/c1-57(2,3)27-10-8-11-29(24-27)61-38-17-9-16-36-39(38)47-55-44-35-23-22-30(60-28-20-18-26(19-21-28)48(58)59)25-37(35)46(54-44)53-43-34-15-7-5-13-32(34)41(51-43)49-40-31-12-4-6-14-33(31)42(50-40)52-45(36)56-47;;;;/h4-25H,1-3H3,(H2-,49,50,51,52,53,54,55,56,58,59);3*1H;/q;;;;+2/p-2
• InChIKey: NJEIVQXFSAVVFU-UHFFFAOYSA-L
• XLogP: 1.36
• TPSA: 164.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1246.96
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide?

The IUPAC name of zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide (CID 15987490) is zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide.

What is the SMILES notation for zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide?

The canonical SMILES for zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide is C[N+](C)(C)c1cccc(Oc2cccc3c4nc5[nH]c(nc6nc(nc7nc(nc([nH]4)c23)-c2ccc(Oc3ccc(C(=O)O)cc3)cc2-7)-c2ccccc2-6)c2ccccc52)c1.[I-].[I-].[I-].[Zn+2].

What is the InChIKey of zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide?

The InChIKey is NJEIVQXFSAVVFU-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H33N9O4.3HI.Zn/c1-57(2,3)27-10-8-11-29(24-27)61-38-17-9-16-36-39(38)47-55-44-35-23-22-30(60-28-20-18-26(19-21-28)48(58)59)25-37(35)46(54-44)53-43-34-15-7-5-13-32(34)41(51-43)49-40-31-12-4-6-14-33(31)42(50-40)52-45(36)56-47;;;;/h4-25H,1-3H3,(H2-,49,50,51,52,53,54,55,56,58,59);3*1H;/q;;;;+2/p-2.

What are the key properties of zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide?

zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide has a molecular weight of 1246.96 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;[3-[[33-(4-carboxyphenoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31(36),32,34-nonadecaen-5-yl]oxy]phenyl]-trimethylazanium;triiodide is sourced from PubChem (CID 15987490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).