3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid

C52H53N8O12S4+3 — CID 136801123

About 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid

3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid (PubChem CID 136801123) has the molecular formula C52H53N8O12S4+3 and a molecular weight of 1110.31 g/mol. Its IUPAC name is 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid
• PubChem CID: 136801123
• Molecular Formula: C52H53N8O12S4+3
• Molecular Weight: 1110.31 g/mol
• Exact Mass: 1109.26
• IUPAC Name: 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid
• SMILES: O=S(=O)(O)CCCN1C=CC(=C2C3=N/C(=C(/c4cc[n+](CCCS(=O)(=O)O)cc4)C4=N/C(=C(/c5cc[n+](CCCS(=O)(=O)O)cc5)C5=N/C(=C(/c6cc[n+](CCCS(=O)(=O)O)cc6)c6ccc2[nH]6)C=C5)C=C4)C=C3)C=C1
• InChI: InChI=1S/C52H50N8O12S4/c61-73(62,63)33-1-21-57-25-13-37(14-26-57)49-41-5-7-43(53-41)50(38-15-27-58(28-16-38)22-2-34-74(64,65)66)45-9-11-47(55-45)52(40-19-31-60(32-20-40)24-4-36-76(70,71)72)48-12-10-46(56-48)51(44-8-6-42(49)54-44)39-17-29-59(30-18-39)23-3-35-75(67,68)69/h5-20,25-32,53H,1-4,21-24,33-36H2,(H-3,61,62,63,64,65,66,67,68,69,70,71,72)/p+3
• InChIKey: ZLUXGYYUJHXTAV-UHFFFAOYSA-Q
• XLogP: 4.71
• TPSA: 285.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.31
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid?

The IUPAC name of 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid (CID 136801123) is 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid?

The canonical SMILES for 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid is O=S(=O)(O)CCCN1C=CC(=C2C3=N/C(=C(/c4cc[n+](CCCS(=O)(=O)O)cc4)C4=N/C(=C(/c5cc[n+](CCCS(=O)(=O)O)cc5)C5=N/C(=C(/c6cc[n+](CCCS(=O)(=O)O)cc6)c6ccc2[nH]6)C=C5)C=C4)C=C3)C=C1.

What is the InChIKey of 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid?

The InChIKey is ZLUXGYYUJHXTAV-UHFFFAOYSA-Q. The full InChI is InChI=1S/C52H50N8O12S4/c61-73(62,63)33-1-21-57-25-13-37(14-26-57)49-41-5-7-43(53-41)50(38-15-27-58(28-16-38)22-2-34-74(64,65)66)45-9-11-47(55-45)52(40-19-31-60(32-20-40)24-4-36-76(70,71)72)48-12-10-46(56-48)51(44-8-6-42(49)54-44)39-17-29-59(30-18-39)23-3-35-75(67,68)69/h5-20,25-32,53H,1-4,21-24,33-36H2,(H-3,61,62,63,64,65,66,67,68,69,70,71,72)/p+3.

What are the key properties of 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid?

3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid has a molecular weight of 1110.31 g/mol, XLogP of 4.71, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[10,15,20-tris[1-(3-sulfopropyl)pyridin-1-ium-4-yl]-21H-porphyrin-5-ylidene]-1-pyridinyl]propane-1-sulfonic acid is sourced from PubChem (CID 136801123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).