chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+)

C80H64ClFeN13O12+4 — CID 58836619

IUPACchloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+)
SMILESO=C(O)CNC(=O)c1ccc(C[n+]2ccccc2-c2c3nc(c(-c4cccc[n+]4Cc4ccc(C(=O)NCC(=O)O)cc4)c4ccc(c(-c5cccc[n+]5Cc5ccc(C(=O)NCC(=O)O)cc5)c5nc(c(-c6cccc[n+]6Cc6ccc(C(=O)NCC(=O)O)cc6)c6ccc2[n-]6)C=C5)n4[N-]Cl)C=C3)cc1.[Fe+2]
InChIInChI=1S/C80H62ClN13O12.Fe/c81-89-94-67-35-36-68(94)76(66-12-4-8-40-93(66)48-52-19-27-56(28-20-52)80(106)85-44-72(101)102)62-34-32-60(88-62)74(64-10-2-6-38-91(64)46-50-15-23-54(24-16-50)78(104)83-42-70(97)98)58-30-29-57(86-58)73(63-9-1-5-37-90(63)45-49-13-21-53(22-14-49)77(103)82-41-69(95)96)59-31-33-61(87-59)75(67)65-11-3-7-39-92(65)47-51-17-25-55(26-18-51)79(105)84-43-71(99)100;/h1-40H,41-48H2,(H6-3,82,83,84,85,86,87,88,95,96,97,98,99,100,101,102,103,104,105,106);/q;+2/p+2
InChIKeyCHDURSLKGLVVKP-UHFFFAOYSA-P
MW1490.77 g/mol
LogP8.31
Rot. Bonds25

About chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+)

chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+) (PubChem CID 58836619) has the molecular formula C80H64ClFeN13O12+4 and a molecular weight of 1490.77 g/mol. Its IUPAC name is chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+).

Molecular Properties

Compound Namechloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+)
PubChem CID58836619
Molecular FormulaC80H64ClFeN13O12+4
Molecular Weight1490.77 g/mol
Exact Mass1489.38
IUPAC Namechloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+)
SMILESO=C(O)CNC(=O)c1ccc(C[n+]2ccccc2-c2c3nc(c(-c4cccc[n+]4Cc4ccc(C(=O)NCC(=O)O)cc4)c4ccc(c(-c5cccc[n+]5Cc5ccc(C(=O)NCC(=O)O)cc5)c5nc(c(-c6cccc[n+]6Cc6ccc(C(=O)NCC(=O)O)cc6)c6ccc2[n-]6)C=C5)n4[N-]Cl)C=C3)cc1.[Fe+2]
InChIInChI=1S/C80H62ClN13O12.Fe/c81-89-94-67-35-36-68(94)76(66-12-4-8-40-93(66)48-52-19-27-56(28-20-52)80(106)85-44-72(101)102)62-34-32-60(88-62)74(64-10-2-6-38-91(64)46-50-15-23-54(24-16-50)78(104)83-42-70(97)98)58-30-29-57(86-58)73(63-9-1-5-37-90(63)45-49-13-21-53(22-14-49)77(103)82-41-69(95)96)59-31-33-61(87-59)75(67)65-11-3-7-39-92(65)47-51-17-25-55(26-18-51)79(105)84-43-71(99)100;/h1-40H,41-48H2,(H6-3,82,83,84,85,86,87,88,95,96,97,98,99,100,101,102,103,104,105,106);/q;+2/p+2
InChIKeyCHDURSLKGLVVKP-UHFFFAOYSA-P
XLogP8.31
TPSA340.03 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001490.77
LogP ≤ 58.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+) with MolForge

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Related Compounds

2-benzamidoacetic acid;hydrofluoride
CID 174760685
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
zinc N-(2-ethylhexyl)-4-[10,15,20-tris[4-(2-ethylhexylcarbamoyl)phenyl]porphyrin-22,24-diid-5-yl]benzamide
CID 163437681
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
2-(acridine-3-carbonylamino)acetic acid
CID 169198105
2-(acridine-2-carbonylamino)acetic acid
CID 169198326
4-chloro-N-(pyridin-1-ium-1-ylmethyl)benzamide
CID 786494
bis(2-benzamidoacetic acid);heptanoic acid;hexanoic acid
CID 174051759
2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid
CID 86038438
2-[[4-(4-chlorophenoxy)benzoyl]amino]acetic acid
CID 66812377
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]acetic acid
CID 119137095
2-benzamidoacetic acid;2-(2-formylphenyl)acetic acid
CID 86664383

Frequently Asked Questions

What is the IUPAC name of chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+)?
The IUPAC name of chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+) (CID 58836619) is chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+).
What is the SMILES notation for chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+)?
The canonical SMILES for chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+) is O=C(O)CNC(=O)c1ccc(C[n+]2ccccc2-c2c3nc(c(-c4cccc[n+]4Cc4ccc(C(=O)NCC(=O)O)cc4)c4ccc(c(-c5cccc[n+]5Cc5ccc(C(=O)NCC(=O)O)cc5)c5nc(c(-c6cccc[n+]6Cc6ccc(C(=O)NCC(=O)O)cc6)c6ccc2[n-]6)C=C5)n4[N-]Cl)C=C3)cc1.[Fe+2].
What is the InChIKey of chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+)?
The InChIKey is CHDURSLKGLVVKP-UHFFFAOYSA-P. The full InChI is InChI=1S/C80H62ClN13O12.Fe/c81-89-94-67-35-36-68(94)76(66-12-4-8-40-93(66)48-52-19-27-56(28-20-52)80(106)85-44-72(101)102)62-34-32-60(88-62)74(64-10-2-6-38-91(64)46-50-15-23-54(24-16-50)78(104)83-42-70(97)98)58-30-29-57(86-58)73(63-9-1-5-37-90(63)45-49-13-21-53(22-14-49)77(103)82-41-69(95)96)59-31-33-61(87-59)75(67)65-11-3-7-39-92(65)47-51-17-25-55(26-18-51)79(105)84-43-71(99)100;/h1-40H,41-48H2,(H6-3,82,83,84,85,86,87,88,95,96,97,98,99,100,101,102,103,104,105,106);/q;+2/p+2.
What are the key properties of chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+)?
chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+) has a molecular weight of 1490.77 g/mol, XLogP of 8.31, 25 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[5,10,15,20-tetrakis[1-[[4-(carboxymethylcarbamoyl)phenyl]methyl]pyridin-1-ium-2-yl]porphyrin-23-id-21-yl]azanide;iron(2+) is sourced from PubChem (CID 58836619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).