5-iodo-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]tetracontane;zinc;trihydroiodide

C32H58I4N8Zn — CID 174980583

About 5-iodo-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]tetracontane;zinc;trihydroiodide

5-iodo-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]tetracontane;zinc;trihydroiodide (PubChem CID 174980583) has the molecular formula C32H58I4N8Zn and a molecular weight of 1127.88 g/mol. Its IUPAC name is 5-iodo-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]tetracontane;zinc;trihydroiodide.

Molecular Properties

• Compound Name: 5-iodo-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]tetracontane;zinc;trihydroiodide
• PubChem CID: 174980583
• Molecular Formula: C32H58I4N8Zn
• Molecular Weight: 1127.88 g/mol
• Exact Mass: 1126.03
• IUPAC Name: 5-iodo-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]tetracontane;zinc;trihydroiodide
• SMILES: I.I.I.IC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Zn]
• InChI: InChI=1S/C32H55IN8.3HI.Zn/c33-23-15-7-14-22-24(23)32-40-30-21-13-6-5-12-20(21)28(38-30)36-26-17-9-2-1-8-16(17)25(34-26)35-27-18-10-3-4-11-19(18)29(37-27)39-31(22)41-32;;;;/h16-32,34-41H,1-15H2;3*1H
• InChIKey: LVDMLDDITHVYBL-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 96.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.88
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-iodo-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]tetracontane;zinc;trihydroiodide?

The IUPAC name of 5-iodo-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]tetracontane;zinc;trihydroiodide (CID 174980583) is 5-iodo-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]tetracontane;zinc;trihydroiodide.

What is the SMILES notation for 5-iodo-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]tetracontane;zinc;trihydroiodide?

The canonical SMILES for 5-iodo-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]tetracontane;zinc;trihydroiodide is I.I.I.IC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Zn].

What is the InChIKey of 5-iodo-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]tetracontane;zinc;trihydroiodide?

The InChIKey is LVDMLDDITHVYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55IN8.3HI.Zn/c33-23-15-7-14-22-24(23)32-40-30-21-13-6-5-12-20(21)28(38-30)36-26-17-9-2-1-8-16(17)25(34-26)35-27-18-10-3-4-11-19(18)29(37-27)39-31(22)41-32;;;;/h16-32,34-41H,1-15H2;3*1H;.

What are the key properties of 5-iodo-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]tetracontane;zinc;trihydroiodide?

5-iodo-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]tetracontane;zinc;trihydroiodide has a molecular weight of 1127.88 g/mol, XLogP of 4.87, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-iodo-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]tetracontane;zinc;trihydroiodide is sourced from PubChem (CID 174980583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).