2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol

C48H46N8O4+4 — CID 3378848

About 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol

2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol (PubChem CID 3378848) has the molecular formula C48H46N8O4+4 and a molecular weight of 798.95 g/mol. Its IUPAC name is 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol
• PubChem CID: 3378848
• Molecular Formula: C48H46N8O4+4
• Molecular Weight: 798.95 g/mol
• Exact Mass: 798.36
• IUPAC Name: 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol
• SMILES: OCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4nc2C=C4)C=C3)cc1
• InChI: InChI=1S/C48H45N8O4/c57-29-25-53-17-9-33(10-18-53)45-37-1-2-38(49-37)46(34-11-19-54(20-12-34)26-30-58)40-5-6-42(51-40)48(36-15-23-56(24-16-36)28-32-60)44-8-7-43(52-44)47(41-4-3-39(45)50-41)35-13-21-55(22-14-35)27-31-59/h1-24,57-60H,25-32H2,(H,49,50,51,52)/q+3/p+1/b45-37-,45-39-,46-38-,46-40-,47-41-,47-43-,48-42-,48-44-
• InChIKey: OMEXIDNBMARXNX-DKVILZSDSA-O
• XLogP: 4.44
• TPSA: 153.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.95
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol?

The IUPAC name of 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol (CID 3378848) is 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol.

What is the SMILES notation for 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol?

The canonical SMILES for 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol is OCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4ccc([nH]4)c(-c4cc[n+](CCO)cc4)c4nc2C=C4)C=C3)cc1.

What is the InChIKey of 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol?

The InChIKey is OMEXIDNBMARXNX-DKVILZSDSA-O. The full InChI is InChI=1S/C48H45N8O4/c57-29-25-53-17-9-33(10-18-53)45-37-1-2-38(49-37)46(34-11-19-54(20-12-34)26-30-58)40-5-6-42(51-40)48(36-15-23-56(24-16-36)28-32-60)44-8-7-43(52-44)47(41-4-3-39(45)50-41)35-13-21-55(22-14-35)27-31-59/h1-24,57-60H,25-32H2,(H,49,50,51,52)/q+3/p+1/b45-37-,45-39-,46-38-,46-40-,47-41-,47-43-,48-42-,48-44-.

What are the key properties of 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol?

2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol has a molecular weight of 798.95 g/mol, XLogP of 4.44, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10,15,20-tris[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]ethanol is sourced from PubChem (CID 3378848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).