ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate

C56H54N8O8+4 — CID 135484195

About ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate

ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate (PubChem CID 135484195) has the molecular formula C56H54N8O8+4 and a molecular weight of 967.10 g/mol. Its IUPAC name is ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate
• PubChem CID: 135484195
• Molecular Formula: C56H54N8O8+4
• Molecular Weight: 967.10 g/mol
• Exact Mass: 966.40
• IUPAC Name: ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate
• SMILES: CCOC(=O)C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC(=O)OCC)c3ccc([nH]3)c(-c3cccc[n+]3CC(=O)OCC)c3nc(c(-c4cccc[n+]4CC(=O)OCC)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C56H53N8O8/c1-5-69-49(65)33-61-29-13-9-17-45(61)53-37-21-23-39(57-37)54(46-18-10-14-30-62(46)34-50(66)70-6-2)41-25-27-43(59-41)56(48-20-12-16-32-64(48)36-52(68)72-8-4)44-28-26-42(60-44)55(40-24-22-38(53)58-40)47-19-11-15-31-63(47)35-51(67)71-7-3/h9-32H,5-8,33-36H2,1-4H3,(H,57,58,59,60)/q+3/p+1/b53-37+,53-38+,54-39+,54-41+,55-40+,55-42+,56-43+,56-44+
• InChIKey: QTENRSYXEDYOIM-UBNDZAPISA-O
• XLogP: 6.73
• TPSA: 178.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.10
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate (CID 135484195) is ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate is CCOC(=O)C[n+]1ccccc1-c1c2nc(c(-c3cccc[n+]3CC(=O)OCC)c3ccc([nH]3)c(-c3cccc[n+]3CC(=O)OCC)c3nc(c(-c4cccc[n+]4CC(=O)OCC)c4ccc1[nH]4)C=C3)C=C2.

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

The InChIKey is QTENRSYXEDYOIM-UBNDZAPISA-O. The full InChI is InChI=1S/C56H53N8O8/c1-5-69-49(65)33-61-29-13-9-17-45(61)53-37-21-23-39(57-37)54(46-18-10-14-30-62(46)34-50(66)70-6-2)41-25-27-43(59-41)56(48-20-12-16-32-64(48)36-52(68)72-8-4)44-28-26-42(60-44)55(40-24-22-38(53)58-40)47-19-11-15-31-63(47)35-51(67)71-7-3/h9-32H,5-8,33-36H2,1-4H3,(H,57,58,59,60)/q+3/p+1/b53-37+,53-38+,54-39+,54-41+,55-40+,55-42+,56-43+,56-44+.

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

ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate has a molecular weight of 967.10 g/mol, XLogP of 6.73, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 135484195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).