3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

C34H48FeN4O6 — CID 139032954

IUPAC3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
SMILESC=CC1=C(CO)C2CC3NC(CC4[N-]C(CC5NC(CC1[N-]2)C(C)=C5C=C)C(CO)C4CCC(=O)O)C(CCC(=O)O)=C3C.[Fe+2]
InChIInChI=1S/C34H48N4O6.Fe/c1-5-19-17(3)25-11-28-20(6-2)23(15-39)31(37-28)12-26-18(4)21(7-9-33(41)42)29(36-26)14-30-22(8-10-34(43)44)24(16-40)32(38-30)13-27(19)35-25;/h5-6,22,24-32,35-36,39-40H,1-2,7-16H2,3-4H3,(H,41,42)(H,43,44);/q-2;+2
InChIKeyCQJYDHIYXAULRB-UHFFFAOYSA-N
MW664.63 g/mol
LogP3.74
Rot. Bonds10

About 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (PubChem CID 139032954) has the molecular formula C34H48FeN4O6 and a molecular weight of 664.63 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
PubChem CID139032954
Molecular FormulaC34H48FeN4O6
Molecular Weight664.63 g/mol
Exact Mass664.29
IUPAC Name3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
SMILESC=CC1=C(CO)C2CC3NC(CC4[N-]C(CC5NC(CC1[N-]2)C(C)=C5C=C)C(CO)C4CCC(=O)O)C(CCC(=O)O)=C3C.[Fe+2]
InChIInChI=1S/C34H48N4O6.Fe/c1-5-19-17(3)25-11-28-20(6-2)23(15-39)31(37-28)12-26-18(4)21(7-9-33(41)42)29(36-26)14-30-22(8-10-34(43)44)24(16-40)32(38-30)13-27(19)35-25;/h5-6,22,24-32,35-36,39-40H,1-2,7-16H2,3-4H3,(H,41,42)(H,43,44);/q-2;+2
InChIKeyCQJYDHIYXAULRB-UHFFFAOYSA-N
XLogP3.74
TPSA167.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.63
LogP ≤ 53.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) with MolForge

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Related Compounds

Protoporphyrin Ix Containing Indium
CID 139033343
Hemin (ferriprotoporphyrin IX chloride), min. 95
CID 133109945
3-[7,18-Bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 165367795
3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+)
CID 139031289
3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+);chloride
CID 139032783
apoheme L
CID 139032851
3-[18-(2-Carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)
CID 139032872
3-[18-(2-Carboxyethyl)-13-ethenyl-8-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,7,12,17-tetramethyl-1,2,3,6,7,8,9,12,17,18,21,22,23,24-tetradecahydroporphyrin-2-yl]propanoic acid
CID 771
3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)
CID 49822553
3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 49822554
Methyl 3-[12-ethenyl-7-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate
CID 49822700
3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
CID 49822716

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
The IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (CID 139032954) is 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).
What is the SMILES notation for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
The canonical SMILES for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is C=CC1=C(CO)C2CC3NC(CC4[N-]C(CC5NC(CC1[N-]2)C(C)=C5C=C)C(CO)C4CCC(=O)O)C(CCC(=O)O)=C3C.[Fe+2].
What is the InChIKey of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
The InChIKey is CQJYDHIYXAULRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O6.Fe/c1-5-19-17(3)25-11-28-20(6-2)23(15-39)31(37-28)12-26-18(4)21(7-9-33(41)42)29(36-26)14-30-22(8-10-34(43)44)24(16-40)32(38-30)13-27(19)35-25;/h5-6,22,24-32,35-36,39-40H,1-2,7-16H2,3-4H3,(H,41,42)(H,43,44);/q-2;+2.
What are the key properties of 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) has a molecular weight of 664.63 g/mol, XLogP of 3.74, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,13-bis(hydroxymethyl)-8,17-dimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,22,24-hexadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is sourced from PubChem (CID 139032954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).