3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

C34H32FeN4O4S — CID 42627360

About 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (PubChem CID 42627360) has the molecular formula C34H32FeN4O4S and a molecular weight of 648.57 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
• PubChem CID: 42627360
• Molecular Formula: C34H32FeN4O4S
• Molecular Weight: 648.57 g/mol
• Exact Mass: 648.15
• IUPAC Name: 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
• SMILES: C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(=C)S)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C.[Fe+2]
• InChI: InChI=1S/C34H34N4O4S.Fe/c1-7-21-16(2)24-12-25-17(3)22(8-10-32(39)40)29(36-25)15-30-23(9-11-33(41)42)18(4)26(37-30)14-31-34(20(6)43)19(5)27(38-31)13-28(21)35-24;/h7,12-15H,1,6,8-11H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-12-,25-12-,26-14-,27-13-,28-13-,29-15-,30-15-,31-14-
• InChIKey: QQTQYGPPWLZAIO-DRLFZNBHSA-L
• XLogP: 7.02
• TPSA: 128.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.57
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?

The IUPAC name of 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (CID 42627360) is 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).

What is the SMILES notation for 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?

The canonical SMILES for 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is C=CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(=C)S)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C.[Fe+2].

What is the InChIKey of 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?

The InChIKey is QQTQYGPPWLZAIO-DRLFZNBHSA-L. The full InChI is InChI=1S/C34H34N4O4S.Fe/c1-7-21-16(2)24-12-25-17(3)22(8-10-32(39)40)29(36-25)15-30-23(9-11-33(41)42)18(4)26(37-30)14-31-34(20(6)43)19(5)27(38-31)13-28(21)35-24;/h7,12-15H,1,6,8-11H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-12-,25-12-,26-14-,27-13-,28-13-,29-15-,30-15-,31-14-;.

What are the key properties of 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?

3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) has a molecular weight of 648.57 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[18-(2-carboxyethyl)-8-ethenyl-3,7,12,17-tetramethyl-13-(1-sulfanylethenyl)porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is sourced from PubChem (CID 42627360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).