bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+)

C68H80FeN12O8+6 — CID 145262474

About bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+)

bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+) (PubChem CID 145262474) has the molecular formula C68H80FeN12O8+6 and a molecular weight of 1249.31 g/mol. Its IUPAC name is bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+).

Molecular Properties

• Compound Name: bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+)
• PubChem CID: 145262474
• Molecular Formula: C68H80FeN12O8+6
• Molecular Weight: 1249.31 g/mol
• Exact Mass: 1248.55
• IUPAC Name: bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+)
• SMILES: CC1=C(CCC(=O)OCc2cc[n+](CCCN)cc2)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(=O)OCc1cc[n+](CCCN)cc1)C(C)=C4C(=O)OCc1cc[n+](CCCN)cc1)c(C)c3CCC(=O)OCc1cc[n+](CCCN)cc1.[Fe+4]
• InChI: InChI=1S/C68H80N12O8.Fe/c1-45-53(9-11-63(81)85-41-49-13-29-77(30-14-49)25-5-21-69)59-40-60-54(10-12-64(82)86-42-50-15-31-78(32-16-50)26-6-22-70)46(2)56(74-60)38-61-66(68(84)88-44-52-19-35-80(36-20-52)28-8-24-72)48(4)58(76-61)39-62-65(47(3)57(75-62)37-55(45)73-59)67(83)87-43-51-17-33-79(34-18-51)27-7-23-71;/h13-20,29-40H,5-12,21-28,41-44,69-72H2,1-4H3;/q+2;+4/b55-37-,56-38-,57-37-,58-39-,59-40-,60-40-,61-38-,62-39-
• InChIKey: VEXRFLNZORJGPE-UMQSWLDZSA-N
• XLogP: 5.89
• TPSA: 278.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.31
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+)?

The IUPAC name of bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+) (CID 145262474) is bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+).

What is the SMILES notation for bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+)?

The canonical SMILES for bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+) is CC1=C(CCC(=O)OCc2cc[n+](CCCN)cc2)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(=O)OCc1cc[n+](CCCN)cc1)C(C)=C4C(=O)OCc1cc[n+](CCCN)cc1)c(C)c3CCC(=O)OCc1cc[n+](CCCN)cc1.[Fe+4].

What is the InChIKey of bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+)?

The InChIKey is VEXRFLNZORJGPE-UMQSWLDZSA-N. The full InChI is InChI=1S/C68H80N12O8.Fe/c1-45-53(9-11-63(81)85-41-49-13-29-77(30-14-49)25-5-21-69)59-40-60-54(10-12-64(82)86-42-50-15-31-78(32-16-50)26-6-22-70)46(2)56(74-60)38-61-66(68(84)88-44-52-19-35-80(36-20-52)28-8-24-72)48(4)58(76-61)39-62-65(47(3)57(75-62)37-55(45)73-59)67(83)87-43-51-17-33-79(34-18-51)27-7-23-71;/h13-20,29-40H,5-12,21-28,41-44,69-72H2,1-4H3;/q+2;+4/b55-37-,56-38-,57-37-,58-39-,59-40-,60-40-,61-38-,62-39-;.

What are the key properties of bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+)?

bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+) has a molecular weight of 1249.31 g/mol, XLogP of 5.89, 28 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+) is sourced from PubChem (CID 145262474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).