5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin

C52H54N8O4+4 — CID 135953384

About 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin

5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin (PubChem CID 135953384) has the molecular formula C52H54N8O4+4 and a molecular weight of 855.06 g/mol. Its IUPAC name is 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin
• PubChem CID: 135953384
• Molecular Formula: C52H54N8O4+4
• Molecular Weight: 855.06 g/mol
• Exact Mass: 854.42
• IUPAC Name: 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin
• SMILES: COCC[n+]1cccc(-c2c3nc(c(-c4cccc[n+]4CCOC)c4ccc([nH]4)c(-c4cccc[n+]4CCOC)c4nc(c(-c5cccc[n+]5CCOC)c5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C52H53N8O4/c1-61-32-28-57-24-11-12-37(36-57)49-38-16-18-40(53-38)50(46-13-5-8-25-58(46)29-33-62-2)42-20-22-44(55-42)52(48-15-7-10-27-60(48)31-35-64-4)45-23-21-43(56-45)51(41-19-17-39(49)54-41)47-14-6-9-26-59(47)30-34-63-3/h5-27,36H,28-35H2,1-4H3,(H,53,54,55,56)/q+3/p+1/b49-38-,49-39-,50-40+,50-42+,51-41+,51-43+,52-44+,52-45+
• InChIKey: YENSUKCTGJONRK-FTUYCDAJSA-O
• XLogP: 7.06
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.06
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin?

The IUPAC name of 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin (CID 135953384) is 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin?

The canonical SMILES for 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin is COCC[n+]1cccc(-c2c3nc(c(-c4cccc[n+]4CCOC)c4ccc([nH]4)c(-c4cccc[n+]4CCOC)c4nc(c(-c5cccc[n+]5CCOC)c5ccc2[nH]5)C=C4)C=C3)c1.

What is the InChIKey of 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin?

The InChIKey is YENSUKCTGJONRK-FTUYCDAJSA-O. The full InChI is InChI=1S/C52H53N8O4/c1-61-32-28-57-24-11-12-37(36-57)49-38-16-18-40(53-38)50(46-13-5-8-25-58(46)29-33-62-2)42-20-22-44(55-42)52(48-15-7-10-27-60(48)31-35-64-4)45-23-21-43(56-45)51(41-19-17-39(49)54-41)47-14-6-9-26-59(47)30-34-63-3/h5-27,36H,28-35H2,1-4H3,(H,53,54,55,56)/q+3/p+1/b49-38-,49-39-,50-40+,50-42+,51-41+,51-43+,52-44+,52-45+.

What are the key properties of 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin?

5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin has a molecular weight of 855.06 g/mol, XLogP of 7.06, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10,15-tris[1-(2-methoxyethyl)pyridin-1-ium-2-yl]-20-[1-(2-methoxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin is sourced from PubChem (CID 135953384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).