5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid

C60H62N8O8+4 — CID 10606457

About 5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid

5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid (PubChem CID 10606457) has the molecular formula C60H62N8O8+4 and a molecular weight of 1023.20 g/mol. Its IUPAC name is 5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid
• PubChem CID: 10606457
• Molecular Formula: C60H62N8O8+4
• Molecular Weight: 1023.20 g/mol
• Exact Mass: 1022.47
• IUPAC Name: 5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid
• SMILES: O=C(O)CCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCCCC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCCCC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCCCC(=O)O)cc4)c4nc2C=C4)C=C3)cc1
• InChI: InChI=1S/C60H58N8O8/c69-53(70)9-1-5-29-65-33-21-41(22-34-65)57-45-13-15-47(61-45)58(42-23-35-66(36-24-42)30-6-2-10-54(71)72)49-17-19-51(63-49)60(44-27-39-68(40-28-44)32-8-4-12-56(75)76)52-20-18-50(64-52)59(48-16-14-46(57)62-48)43-25-37-67(38-26-43)31-7-3-11-55(73)74/h13-28,33-40H,1-12,29-32H2,(H2-3,61,62,63,64,69,70,71,72,73,74,75,76)/p+4/b57-45-,57-46-,58-47-,58-49-,59-48-,59-50-,60-51-,60-52-
• InChIKey: YNGHGQPLTQIERI-AWVKZVLPSA-R
• XLogP: 9.49
• TPSA: 222.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.20
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid (CID 10606457) is 5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid.

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

The canonical SMILES for 5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid is O=C(O)CCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCCCC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCCCC(=O)O)cc4)c4ccc([nH]4)c(-c4cc[n+](CCCCC(=O)O)cc4)c4nc2C=C4)C=C3)cc1.

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

The InChIKey is YNGHGQPLTQIERI-AWVKZVLPSA-R. The full InChI is InChI=1S/C60H58N8O8/c69-53(70)9-1-5-29-65-33-21-41(22-34-65)57-45-13-15-47(61-45)58(42-23-35-66(36-24-42)30-6-2-10-54(71)72)49-17-19-51(63-49)60(44-27-39-68(40-28-44)32-8-4-12-56(75)76)52-20-18-50(64-52)59(48-16-14-46(57)62-48)43-25-37-67(38-26-43)31-7-3-11-55(73)74/h13-28,33-40H,1-12,29-32H2,(H2-3,61,62,63,64,69,70,71,72,73,74,75,76)/p+4/b57-45-,57-46-,58-47-,58-49-,59-48-,59-50-,60-51-,60-52-.

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

5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid has a molecular weight of 1023.20 g/mol, XLogP of 9.49, 24 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid is sourced from PubChem (CID 10606457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).