4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide

C67H70BrFeN6O16S4 — CID 139253109

About 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide

4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide (PubChem CID 139253109) has the molecular formula C67H70BrFeN6O16S4 and a molecular weight of 1479.34 g/mol. Its IUPAC name is 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide.

Molecular Properties

• Compound Name: 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide
• PubChem CID: 139253109
• Molecular Formula: C67H70BrFeN6O16S4
• Molecular Weight: 1479.34 g/mol
• Exact Mass: 1477.23
• IUPAC Name: 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide
• SMILES: CC(=O)SCCCCCCCCCCC(=O)NCCOCCOCCOCCOCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Br-].[Fe+3]
• InChI: InChI=1S/C67H72N6O16S4.BrH.Fe/c1-45(74)90-43-9-7-5-3-2-4-6-8-10-62(75)68-35-36-86-37-38-87-39-40-88-41-42-89-44-63(76)69-50-19-11-46(12-20-50)64-54-27-29-56(70-54)65(47-13-21-51(22-14-47)91(77,78)79)58-31-33-60(72-58)67(49-17-25-53(26-18-49)93(83,84)85)61-34-32-59(73-61)66(57-30-28-55(64)71-57)48-15-23-52(24-16-48)92(80,81)82;;/h11-34H,2-10,35-44H2,1H3,(H7,68,69,70,71,72,73,75,76,77,78,79,80,81,82,83,84,85);1H;/q;;+3/p-3/b64-54-,64-55-,65-56-,65-58-,66-57-,66-59-,67-60-,67-61-
• InChIKey: CHEIIQKJLQXFDD-MRQZNFMVSA-K
• XLogP: 8.24
• TPSA: 329.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.34
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide?

The IUPAC name of 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide (CID 139253109) is 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide.

What is the SMILES notation for 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide?

The canonical SMILES for 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide is CC(=O)SCCCCCCCCCCC(=O)NCCOCCOCCOCCOCC(=O)Nc1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Br-].[Fe+3].

What is the InChIKey of 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide?

The InChIKey is CHEIIQKJLQXFDD-MRQZNFMVSA-K. The full InChI is InChI=1S/C67H72N6O16S4.BrH.Fe/c1-45(74)90-43-9-7-5-3-2-4-6-8-10-62(75)68-35-36-86-37-38-87-39-40-88-41-42-89-44-63(76)69-50-19-11-46(12-20-50)64-54-27-29-56(70-54)65(47-13-21-51(22-14-47)91(77,78)79)58-31-33-60(72-58)67(49-17-25-53(26-18-49)93(83,84)85)61-34-32-59(73-61)66(57-30-28-55(64)71-57)48-15-23-52(24-16-48)92(80,81)82;;/h11-34H,2-10,35-44H2,1H3,(H7,68,69,70,71,72,73,75,76,77,78,79,80,81,82,83,84,85);1H;/q;;+3/p-3/b64-54-,64-55-,65-56-,65-58-,66-57-,66-59-,67-60-,67-61-;;.

What are the key properties of 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide?

4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide has a molecular weight of 1479.34 g/mol, XLogP of 8.24, 33 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[4-[[2-[2-[2-[2-[2-(11-acetylsulfanylundecanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]phenyl]-15,20-bis(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid;iron(3+);bromide is sourced from PubChem (CID 139253109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).