bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+)

C65H75FeN12O8+6 — CID 145262469

IUPACbis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+)
SMILESCC1=C(CCC(=O)OCc2cc[n+](CCN)cc2)C2=N/C1=C\c1[n-]c(c(C(=O)OCc3cc[n+](CCN)cc3)c1C)/C=C1\[N-]C(C)(/C=c3\[n-]/c(c(CCC(=O)OCc4cc[n+](CCN)cc4)c3C)=C\2)C(C(=O)OCc2cc[n+](CCN)cc2)=C1C.[Fe+5]
InChIInChI=1S/C65H75N12O8.Fe/c1-42-50(6-8-59(78)82-38-46-10-22-74(23-11-46)30-18-66)55-36-56-51(7-9-60(79)83-39-47-12-24-75(25-13-47)31-19-67)43(2)58(72-56)37-65(5)62(64(81)85-41-49-16-28-77(29-17-49)33-21-69)45(4)54(73-65)35-57-61(44(3)53(71-57)34-52(42)70-55)63(80)84-40-48-14-26-76(27-15-48)32-20-68;/h10-17,22-29,34-37H,6-9,18-21,30-33,38-41,66-69H2,1-5H3;/q+1;+5/b58-37-;
InChIKeyYHEPMEXYLUFKSX-IMXDDQRHSA-N
MW1208.24 g/mol
LogP2.69
Rot. Bonds24

About bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+)

bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+) (PubChem CID 145262469) has the molecular formula C65H75FeN12O8+6 and a molecular weight of 1208.24 g/mol. Its IUPAC name is bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+).

Molecular Properties

Compound Namebis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+)
PubChem CID145262469
Molecular FormulaC65H75FeN12O8+6
Molecular Weight1208.24 g/mol
Exact Mass1207.51
IUPAC Namebis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+)
SMILESCC1=C(CCC(=O)OCc2cc[n+](CCN)cc2)C2=N/C1=C\c1[n-]c(c(C(=O)OCc3cc[n+](CCN)cc3)c1C)/C=C1\[N-]C(C)(/C=c3\[n-]/c(c(CCC(=O)OCc4cc[n+](CCN)cc4)c3C)=C\2)C(C(=O)OCc2cc[n+](CCN)cc2)=C1C.[Fe+5]
InChIInChI=1S/C65H75N12O8.Fe/c1-42-50(6-8-59(78)82-38-46-10-22-74(23-11-46)30-18-66)55-36-56-51(7-9-60(79)83-39-47-12-24-75(25-13-47)31-19-67)43(2)58(72-56)37-65(5)62(64(81)85-41-49-16-28-77(29-17-49)33-21-69)45(4)54(73-65)35-57-61(44(3)53(71-57)34-52(42)70-55)63(80)84-40-48-14-26-76(27-15-48)32-20-68;/h10-17,22-29,34-37H,6-9,18-21,30-33,38-41,66-69H2,1-5H3;/q+1;+5/b58-37-;
InChIKeyYHEPMEXYLUFKSX-IMXDDQRHSA-N
XLogP2.69
TPSA279.46 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.24
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+)?
The IUPAC name of bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+) (CID 145262469) is bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+).
What is the SMILES notation for bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+)?
The canonical SMILES for bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+) is CC1=C(CCC(=O)OCc2cc[n+](CCN)cc2)C2=N/C1=C\c1[n-]c(c(C(=O)OCc3cc[n+](CCN)cc3)c1C)/C=C1\[N-]C(C)(/C=c3\[n-]/c(c(CCC(=O)OCc4cc[n+](CCN)cc4)c3C)=C\2)C(C(=O)OCc2cc[n+](CCN)cc2)=C1C.[Fe+5].
What is the InChIKey of bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+)?
The InChIKey is YHEPMEXYLUFKSX-IMXDDQRHSA-N. The full InChI is InChI=1S/C65H75N12O8.Fe/c1-42-50(6-8-59(78)82-38-46-10-22-74(23-11-46)30-18-66)55-36-56-51(7-9-60(79)83-39-47-12-24-75(25-13-47)31-19-67)43(2)58(72-56)37-65(5)62(64(81)85-41-49-16-28-77(29-17-49)33-21-69)45(4)54(73-65)35-57-61(44(3)53(71-57)34-52(42)70-55)63(80)84-40-48-14-26-76(27-15-48)32-20-68;/h10-17,22-29,34-37H,6-9,18-21,30-33,38-41,66-69H2,1-5H3;/q+1;+5/b58-37-;.
What are the key properties of bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+)?
bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+) has a molecular weight of 1208.24 g/mol, XLogP of 2.69, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] (4Z,10Z,15Z,19Z)-13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-1,3,8,12,18-pentamethylporphyrin-21,22,24-triide-2,7-dicarboxylate;iron(5+) is sourced from PubChem (CID 145262469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).