bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+)

C80H98FeN12O9+6 — CID 140774651

IUPACbis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+)
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O)c1c(C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(C)=C5C(=O)OCc1cc[n+](CCN)cc1)c(C)c4CCC(=O)OCc1cc[n+](CCN)cc1)C(CCC(=O)OCc1cc[n+](CCN)cc1)=C3C(=O)OCc1cc[n+](CCN)cc1.[Fe+4]
InChIInChI=1S/C80H98N12O9.Fe/c1-53(2)11-8-12-54(3)13-9-14-55(4)15-10-16-73(93)76-57(6)66-47-72-78(80(97)101-52-62-27-39-92(40-28-62)44-32-84)64(18-20-75(95)99-50-60-23-35-90(36-24-60)42-30-82)69(88-72)48-68-63(17-19-74(94)98-49-59-21-33-89(34-22-59)41-29-81)56(5)65(85-68)45-71-77(58(7)67(87-71)46-70(76)86-66)79(96)100-51-61-25-37-91(38-26-61)43-31-83;/h11,13,15,21-28,33-40,45-48,73,93H,8-10,12,14,16-20,29-32,41-44,49-52,81-84H2,1-7H3;/q+2;+4/b54-13+,55-15+,65-45-,66-47-,67-46-,68-48-,69-48-,70-46-,71-45-,72-47-;
InChIKeyUGVAUFNVTSEGKI-PJIDSZQVSA-N
MW1427.58 g/mol
LogP8.93
Rot. Bonds34

About bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+)

bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+) (PubChem CID 140774651) has the molecular formula C80H98FeN12O9+6 and a molecular weight of 1427.58 g/mol. Its IUPAC name is bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+).

Molecular Properties

Compound Namebis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+)
PubChem CID140774651
Molecular FormulaC80H98FeN12O9+6
Molecular Weight1427.58 g/mol
Exact Mass1426.69
IUPAC Namebis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+)
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O)c1c(C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(C)=C5C(=O)OCc1cc[n+](CCN)cc1)c(C)c4CCC(=O)OCc1cc[n+](CCN)cc1)C(CCC(=O)OCc1cc[n+](CCN)cc1)=C3C(=O)OCc1cc[n+](CCN)cc1.[Fe+4]
InChIInChI=1S/C80H98N12O9.Fe/c1-53(2)11-8-12-54(3)13-9-14-55(4)15-10-16-73(93)76-57(6)66-47-72-78(80(97)101-52-62-27-39-92(40-28-62)44-32-84)64(18-20-75(95)99-50-60-23-35-90(36-24-60)42-30-82)69(88-72)48-68-63(17-19-74(94)98-49-59-21-33-89(34-22-59)41-29-81)56(5)65(85-68)45-71-77(58(7)67(87-71)46-70(76)86-66)79(96)100-51-61-25-37-91(38-26-61)43-31-83;/h11,13,15,21-28,33-40,45-48,73,93H,8-10,12,14,16-20,29-32,41-44,49-52,81-84H2,1-7H3;/q+2;+4/b54-13+,55-15+,65-45-,66-47-,67-46-,68-48-,69-48-,70-46-,71-45-,72-47-;
InChIKeyUGVAUFNVTSEGKI-PJIDSZQVSA-N
XLogP8.93
TPSA299.01 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001427.58
LogP ≤ 58.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 126612663
CID 126612663
CID 126612687
CID 126612687
CID 126612723
CID 126612723
CID 126612724
CID 126612724
CID 140774639
CID 140774639
CID 140774643
CID 140774643
CID 145262469
CID 145262469
CID 145262474
CID 145262474
CID 145262485
CID 145262485
CID 153277995
CID 153277995
CID 153277998
CID 153277998
CID 153278000
CID 153278000

Frequently Asked Questions

What is the IUPAC name of bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+)?
The IUPAC name of bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+) (CID 140774651) is bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+).
What is the SMILES notation for bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+)?
The canonical SMILES for bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+) is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(O)c1c(C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(C)=C5C(=O)OCc1cc[n+](CCN)cc1)c(C)c4CCC(=O)OCc1cc[n+](CCN)cc1)C(CCC(=O)OCc1cc[n+](CCN)cc1)=C3C(=O)OCc1cc[n+](CCN)cc1.[Fe+4].
What is the InChIKey of bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+)?
The InChIKey is UGVAUFNVTSEGKI-PJIDSZQVSA-N. The full InChI is InChI=1S/C80H98N12O9.Fe/c1-53(2)11-8-12-54(3)13-9-14-55(4)15-10-16-73(93)76-57(6)66-47-72-78(80(97)101-52-62-27-39-92(40-28-62)44-32-84)64(18-20-75(95)99-50-60-23-35-90(36-24-60)42-30-82)69(88-72)48-68-63(17-19-74(94)98-49-59-21-33-89(34-22-59)41-29-81)56(5)65(85-68)45-71-77(58(7)67(87-71)46-70(76)86-66)79(96)100-51-61-25-37-91(38-26-61)43-31-83;/h11,13,15,21-28,33-40,45-48,73,93H,8-10,12,14,16-20,29-32,41-44,49-52,81-84H2,1-7H3;/q+2;+4/b54-13+,55-15+,65-45-,66-47-,67-46-,68-48-,69-48-,70-46-,71-45-,72-47-;.
What are the key properties of bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+)?
bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+) has a molecular weight of 1427.58 g/mol, XLogP of 8.93, 34 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl] 3,7-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-17-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-8,13,18-trimethylporphyrin-22,24-diide-2,12-dicarboxylate;iron(4+) is sourced from PubChem (CID 140774651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).