3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)

C49H62FeN4O6 — CID 5489981

IUPAC3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)
SMILESC=CC1=C(C)/C2=C/C3=N/C(=C\C4=NC(=C(CCC(=O)[O-])/C4=C/[O-])/C=c4\[n-]/c(c(C)c4CCC(=O)[O-])=C\C1=N2)C(C)=C3C(O)CCCC(C)CCCC(C)CCCC(C)C.[Fe+2].[H+].[H+]
InChIInChI=1S/C49H64N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,23-30,46,55H,1,10-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;
InChIKeyMXCDXQWYRWFXRV-UZKJWJNUSA-L
MW858.90 g/mol
LogP5.21
Rot. Bonds20

About 3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)

3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+) (PubChem CID 5489981) has the molecular formula C49H62FeN4O6 and a molecular weight of 858.90 g/mol. Its IUPAC name is 3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+).

Molecular Properties

Compound Name3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)
PubChem CID5489981
Molecular FormulaC49H62FeN4O6
Molecular Weight858.90 g/mol
Exact Mass858.40
IUPAC Name3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)
SMILESC=CC1=C(C)/C2=C/C3=N/C(=C\C4=NC(=C(CCC(=O)[O-])/C4=C/[O-])/C=c4\[n-]/c(c(C)c4CCC(=O)[O-])=C\C1=N2)C(C)=C3C(O)CCCC(C)CCCC(C)CCCC(C)C.[Fe+2].[H+].[H+]
InChIInChI=1S/C49H64N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,23-30,46,55H,1,10-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;
InChIKeyMXCDXQWYRWFXRV-UZKJWJNUSA-L
XLogP5.21
TPSA174.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.90
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)?
The IUPAC name of 3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+) (CID 5489981) is 3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+).
What is the SMILES notation for 3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)?
The canonical SMILES for 3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+) is C=CC1=C(C)/C2=C/C3=N/C(=C\C4=NC(=C(CCC(=O)[O-])/C4=C/[O-])/C=c4\[n-]/c(c(C)c4CCC(=O)[O-])=C\C1=N2)C(C)=C3C(O)CCCC(C)CCCC(C)CCCC(C)C.[Fe+2].[H+].[H+].
What is the InChIKey of 3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)?
The InChIKey is MXCDXQWYRWFXRV-UZKJWJNUSA-L. The full InChI is InChI=1S/C49H64N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,23-30,46,55H,1,10-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-;.
What are the key properties of 3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+)?
3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+) has a molecular weight of 858.90 g/mol, XLogP of 5.21, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(17Z)-18-(2-carboxylatoethyl)-7-ethenyl-12-(1-hydroxy-5,9,13-trimethyltetradecyl)-3,8,13-trimethyl-17-(oxidomethylidene)porphyrin-21-id-2-yl]propanoate;hydron;iron(2+) is sourced from PubChem (CID 5489981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).