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

C52H46N8O8+4 — CID 135837158

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

3-[3-[10,15,20-tris[1-(2-carboxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propanoic acid (PubChem CID 135837158) has the molecular formula C52H46N8O8+4 and a molecular weight of 910.99 g/mol. Its IUPAC name is 3-[3-[10,15,20-tris[1-(2-carboxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[10,15,20-tris[1-(2-carboxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propanoic acid
• PubChem CID: 135837158
• Molecular Formula: C52H46N8O8+4
• Molecular Weight: 910.99 g/mol
• Exact Mass: 910.34
• IUPAC Name: 3-[3-[10,15,20-tris[1-(2-carboxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propanoic acid
• SMILES: O=C(O)CC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCC(=O)O)c4)c4ccc([nH]4)c(-c4ccc[n+](CCC(=O)O)c4)c4nc(c(-c5ccc[n+](CCC(=O)O)c5)c5ccc2[nH]5)C=C4)C=C3)c1
• InChI: InChI=1S/C52H42N8O8/c61-45(62)17-25-57-21-1-5-33(29-57)49-37-9-11-39(53-37)50(34-6-2-22-58(30-34)26-18-46(63)64)41-13-15-43(55-41)52(36-8-4-24-60(32-36)28-20-48(67)68)44-16-14-42(56-44)51(40-12-10-38(49)54-40)35-7-3-23-59(31-35)27-19-47(65)66/h1-16,21-24,29-32H,17-20,25-28H2,(H2-4,53,54,55,56,61,62,63,64,65,66,67,68)/p+4/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-
• InChIKey: AVRVHVWLPHZNEQ-QURNHSOUSA-R
• XLogP: 6.37
• TPSA: 222.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.99
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	6
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 3-[3-[10,15,20-tris[1-(2-carboxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[3-[10,15,20-tris[1-(2-carboxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propanoic acid (CID 135837158) is 3-[3-[10,15,20-tris[1-(2-carboxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propanoic acid.

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

The canonical SMILES for 3-[3-[10,15,20-tris[1-(2-carboxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1cccc(-c2c3nc(c(-c4ccc[n+](CCC(=O)O)c4)c4ccc([nH]4)c(-c4ccc[n+](CCC(=O)O)c4)c4nc(c(-c5ccc[n+](CCC(=O)O)c5)c5ccc2[nH]5)C=C4)C=C3)c1.

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

The InChIKey is AVRVHVWLPHZNEQ-QURNHSOUSA-R. The full InChI is InChI=1S/C52H42N8O8/c61-45(62)17-25-57-21-1-5-33(29-57)49-37-9-11-39(53-37)50(34-6-2-22-58(30-34)26-18-46(63)64)41-13-15-43(55-41)52(36-8-4-24-60(32-36)28-20-48(67)68)44-16-14-42(56-44)51(40-12-10-38(49)54-40)35-7-3-23-59(31-35)27-19-47(65)66/h1-16,21-24,29-32H,17-20,25-28H2,(H2-4,53,54,55,56,61,62,63,64,65,66,67,68)/p+4/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-.

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

3-[3-[10,15,20-tris[1-(2-carboxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propanoic acid has a molecular weight of 910.99 g/mol, XLogP of 6.37, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[10,15,20-tris[1-(2-carboxyethyl)pyridin-1-ium-3-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 135837158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).