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

C64H72FeN12O8+6 — CID 145262485

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

bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+) (PubChem CID 145262485) has the molecular formula C64H72FeN12O8+6 and a molecular weight of 1193.20 g/mol. Its IUPAC name is bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)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-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+)
• PubChem CID: 145262485
• Molecular Formula: C64H72FeN12O8+6
• Molecular Weight: 1193.20 g/mol
• Exact Mass: 1192.49
• IUPAC Name: bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)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+](CCN)cc2)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(=O)OCc1cc[n+](CCN)cc1)C(C)=C4C(=O)OCc1cc[n+](CCN)cc1)c(C)c3CCC(=O)OCc1cc[n+](CCN)cc1.[Fe+4]
• InChI: InChI=1S/C64H72N12O8.Fe/c1-41-49(5-7-59(77)81-37-45-9-21-73(22-10-45)29-17-65)55-36-56-50(6-8-60(78)82-38-46-11-23-74(24-12-46)30-18-66)42(2)52(70-56)34-57-62(64(80)84-40-48-15-27-76(28-16-48)32-20-68)44(4)54(72-57)35-58-61(43(3)53(71-58)33-51(41)69-55)63(79)83-39-47-13-25-75(26-14-47)31-19-67;/h9-16,21-28,33-36H,5-8,17-20,29-32,37-40,65-68H2,1-4H3;/q+2;+4/b51-33-,52-34-,53-33-,54-35-,55-36-,56-36-,57-34-,58-35-
• InChIKey: JLSNFASKLLBIQU-LFSRRMBESA-N
• XLogP: 4.33
• TPSA: 278.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1193.20
LogP ≤ 5	4.33
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-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)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-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2,7-dicarboxylate;iron(4+) (CID 145262485) is bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)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-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)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-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)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+](CCN)cc2)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(=O)OCc1cc[n+](CCN)cc1)C(C)=C4C(=O)OCc1cc[n+](CCN)cc1)c(C)c3CCC(=O)OCc1cc[n+](CCN)cc1.[Fe+4].

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

The InChIKey is JLSNFASKLLBIQU-LFSRRMBESA-N. The full InChI is InChI=1S/C64H72N12O8.Fe/c1-41-49(5-7-59(77)81-37-45-9-21-73(22-10-45)29-17-65)55-36-56-50(6-8-60(78)82-38-46-11-23-74(24-12-46)30-18-66)42(2)52(70-56)34-57-62(64(80)84-40-48-15-27-76(28-16-48)32-20-68)44(4)54(72-57)35-58-61(43(3)53(71-58)33-51(41)69-55)63(79)83-39-47-13-25-75(26-14-47)31-19-67;/h9-16,21-28,33-36H,5-8,17-20,29-32,37-40,65-68H2,1-4H3;/q+2;+4/b51-33-,52-34-,53-33-,54-35-,55-36-,56-36-,57-34-,58-35-;.

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

bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)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 1193.20 g/mol, XLogP of 4.33, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 13,17-bis[3-[[1-(2-aminoethyl)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 145262485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).