zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide

C40H35IN9OZn+3 — CID 15979541

About zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide

zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide (PubChem CID 15979541) has the molecular formula C40H35IN9OZn+3 and a molecular weight of 850.08 g/mol. Its IUPAC name is zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide.

Molecular Properties

• Compound Name: zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide
• PubChem CID: 15979541
• Molecular Formula: C40H35IN9OZn+3
• Molecular Weight: 850.08 g/mol
• Exact Mass: 848.13
• IUPAC Name: zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide
• SMILES: C[N+]1(CCOc2cccc3c4nc5nc(nc6nc(nc7[nH]c(nc([nH]4)c23)c2ccccc72)-c2ccccc2-6)-c2ccccc2-5)CCCCC1.I.[Zn+2]
• InChI: InChI=1S/C40H34N9O.HI.Zn/c1-49(20-9-2-10-21-49)22-23-50-31-19-11-18-30-32(31)40-47-38-29-17-8-7-16-28(29)36(45-38)43-34-25-13-4-3-12-24(25)33(41-34)42-35-26-14-5-6-15-27(26)37(44-35)46-39(30)48-40;;/h3-8,11-19H,2,9-10,20-23H2,1H3,(H2,41,42,43,44,45,46,47,48);1H;/q+1;;+2
• InChIKey: FXXHRZAFNONRLD-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.08
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide?

The IUPAC name of zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide (CID 15979541) is zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide.

What is the SMILES notation for zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide?

The canonical SMILES for zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide is C[N+]1(CCOc2cccc3c4nc5nc(nc6nc(nc7[nH]c(nc([nH]4)c23)c2ccccc72)-c2ccccc2-6)-c2ccccc2-5)CCCCC1.I.[Zn+2].

What is the InChIKey of zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide?

The InChIKey is FXXHRZAFNONRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N9O.HI.Zn/c1-49(20-9-2-10-21-49)22-23-50-31-19-11-18-30-32(31)40-47-38-29-17-8-7-16-28(29)36(45-38)43-34-25-13-4-3-12-24(25)33(41-34)42-35-26-14-5-6-15-27(26)37(44-35)46-39(30)48-40;;/h3-8,11-19H,2,9-10,20-23H2,1H3,(H2,41,42,43,44,45,46,47,48);1H;/q+1;;+2.

What are the key properties of zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide?

zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide has a molecular weight of 850.08 g/mol, XLogP of 8.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;8-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]-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),31,33,35-nonadecaene;hydroiodide is sourced from PubChem (CID 15979541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).