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]tetracontan-5-yl pyrrole-1-sulfonate;zinc

C36H59N9O3SZn — CID 175428349

About 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc

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]tetracontan-5-yl pyrrole-1-sulfonate;zinc (PubChem CID 175428349) has the molecular formula C36H59N9O3SZn and a molecular weight of 763.38 g/mol. Its IUPAC name is 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc.

Molecular Properties

• Compound Name: 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc
• PubChem CID: 175428349
• Molecular Formula: C36H59N9O3SZn
• Molecular Weight: 763.38 g/mol
• Exact Mass: 761.38
• IUPAC Name: 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc
• SMILES: O=S(=O)(OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)n1cccc1.[Zn]
• InChI: InChI=1S/C36H59N9O3S.Zn/c46-49(47,45-18-7-8-19-45)48-27-17-9-16-26-28(27)36-43-34-25-15-6-5-14-24(25)32(41-34)39-30-21-11-2-1-10-20(21)29(37-30)38-31-22-12-3-4-13-23(22)33(40-31)42-35(26)44-36;/h7-8,18-44H,1-6,9-17H2
• InChIKey: LFSLJSPKJFFUIX-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 144.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.38
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc?

The IUPAC name of 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc (CID 175428349) is 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc.

What is the SMILES notation for 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc?

The canonical SMILES for 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc is O=S(=O)(OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41)n1cccc1.[Zn].

What is the InChIKey of 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc?

The InChIKey is LFSLJSPKJFFUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N9O3S.Zn/c46-49(47,45-18-7-8-19-45)48-27-17-9-16-26-28(27)36-43-34-25-15-6-5-14-24(25)32(41-34)39-30-21-11-2-1-10-20(21)29(37-30)38-31-22-12-3-4-13-23(22)33(40-31)42-35(26)44-36;/h7-8,18-44H,1-6,9-17H2;.

What are the key properties of 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc?

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]tetracontan-5-yl pyrrole-1-sulfonate;zinc has a molecular weight of 763.38 g/mol, XLogP of 2.19, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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]tetracontan-5-yl pyrrole-1-sulfonate;zinc is sourced from PubChem (CID 175428349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).