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

C72H89FeN10O7+5 — CID 140774639

IUPAC[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;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.[Fe+4]
InChIInChI=1S/C72H89N10O7.Fe/c1-47(2)12-9-13-48(3)14-10-15-49(4)16-11-17-67(83)70-52(7)61-40-59-50(5)57(18-20-68(84)87-44-54-22-31-80(32-23-54)37-28-73)63(76-59)43-64-58(19-21-69(85)88-45-55-24-33-81(34-25-55)38-29-74)51(6)60(77-64)41-66-71(53(8)62(79-66)42-65(70)78-61)72(86)89-46-56-26-35-82(36-27-56)39-30-75;/h12,14,16,22-27,31-36,40-43,67,83H,9-11,13,15,17-21,28-30,37-39,44-46,73-75H2,1-8H3;/q+1;+4/b48-14+,49-16+,59-40-,60-41-,61-40-,62-42-,63-43-,64-43-,65-42-,66-41-;
InChIKeyDXKYOQJZTRKLAX-BWXPYSSZSA-N
MW1262.41 g/mol
LogP9.96
Rot. Bonds29

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

[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;iron(4+) (PubChem CID 140774639) has the molecular formula C72H89FeN10O7+5 and a molecular weight of 1262.41 g/mol. Its IUPAC name is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;iron(4+).

Molecular Properties

Compound Name[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;iron(4+)
PubChem CID140774639
Molecular FormulaC72H89FeN10O7+5
Molecular Weight1262.41 g/mol
Exact Mass1261.62
IUPAC Name[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;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.[Fe+4]
InChIInChI=1S/C72H89N10O7.Fe/c1-47(2)12-9-13-48(3)14-10-15-49(4)16-11-17-67(83)70-52(7)61-40-59-50(5)57(18-20-68(84)87-44-54-22-31-80(32-23-54)37-28-73)63(76-59)43-64-58(19-21-69(85)88-45-55-24-33-81(34-25-55)38-29-74)51(6)60(77-64)41-66-71(53(8)62(79-66)42-65(70)78-61)72(86)89-46-56-26-35-82(36-27-56)39-30-75;/h12,14,16,22-27,31-36,40-43,67,83H,9-11,13,15,17-21,28-30,37-39,44-46,73-75H2,1-8H3;/q+1;+4/b48-14+,49-16+,59-40-,60-41-,61-40-,62-42-,63-43-,64-43-,65-42-,66-41-;
InChIKeyDXKYOQJZTRKLAX-BWXPYSSZSA-N
XLogP9.96
TPSA242.81 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001262.41
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;iron(4+)?
The IUPAC name of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;iron(4+) (CID 140774639) is [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;iron(4+).
What is the SMILES notation for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;iron(4+)?
The canonical SMILES for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;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.[Fe+4].
What is the InChIKey of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;iron(4+)?
The InChIKey is DXKYOQJZTRKLAX-BWXPYSSZSA-N. The full InChI is InChI=1S/C72H89N10O7.Fe/c1-47(2)12-9-13-48(3)14-10-15-49(4)16-11-17-67(83)70-52(7)61-40-59-50(5)57(18-20-68(84)87-44-54-22-31-80(32-23-54)37-28-73)63(76-59)43-64-58(19-21-69(85)88-45-55-24-33-81(34-25-55)38-29-74)51(6)60(77-64)41-66-71(53(8)62(79-66)42-65(70)78-61)72(86)89-46-56-26-35-82(36-27-56)39-30-75;/h12,14,16,22-27,31-36,40-43,67,83H,9-11,13,15,17-21,28-30,37-39,44-46,73-75H2,1-8H3;/q+1;+4/b48-14+,49-16+,59-40-,60-41-,61-40-,62-42-,63-43-,64-43-,65-42-,66-41-;.
What are the key properties of [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;iron(4+)?
[1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;iron(4+) has a molecular weight of 1262.41 g/mol, XLogP of 9.96, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-aminoethyl)pyridin-1-ium-4-yl]methyl 13,17-bis[3-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methoxy]-3-oxopropyl]-7-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,12,18-tetramethylporphyrin-22,24-diide-2-carboxylate;iron(4+) is sourced from PubChem (CID 140774639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).