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

C34H34FeN4O4S-2 — CID 118704906

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

3-[18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (PubChem CID 118704906) has the molecular formula C34H34FeN4O4S-2 and a molecular weight of 650.58 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).

Molecular Properties

• Compound Name: 3-[18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
• PubChem CID: 118704906
• Molecular Formula: C34H34FeN4O4S-2
• Molecular Weight: 650.58 g/mol
• Exact Mass: 650.17
• IUPAC Name: 3-[18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
• SMILES: [CH2-]Cc1c(C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)C(C)=C3[C@H]([CH2-])S.[Fe+2]
• InChI: InChI=1S/C34H36N4O4S.Fe/c1-7-21-16(2)26-14-31-34(20(6)43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26;/h12-15,20H,1,6-11H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43);/q-2;+2/p-2/b24-12-,25-13-,26-14-,27-12-,28-13-,29-15-,30-15-,31-14-;/t20-;/m0./s1
• InChIKey: ODUQDDWMYKHCLZ-HGMAEFONSA-L
• XLogP: 6.44
• 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	650.58
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)?

The IUPAC name of 3-[18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) (CID 118704906) is 3-[18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+).

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

The canonical SMILES for 3-[18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is [CH2-]Cc1c(C)c2cc3nc(cc4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)C(C)=C3[C@H]([CH2-])S.[Fe+2].

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

The InChIKey is ODUQDDWMYKHCLZ-HGMAEFONSA-L. The full InChI is InChI=1S/C34H36N4O4S.Fe/c1-7-21-16(2)26-14-31-34(20(6)43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26;/h12-15,20H,1,6-11H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43);/q-2;+2/p-2/b24-12-,25-13-,26-14-,27-12-,28-13-,29-15-,30-15-,31-14-;/t20-;/m0./s1.

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

3-[18-(2-carboxyethyl)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) has a molecular weight of 650.58 g/mol, XLogP of 6.44, 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)-13-ethyl-3,7,12,17-tetramethyl-8-[(1S)-1-sulfanylethyl]porphyrin-21,23-diid-2-yl]propanoic acid;iron(2+) is sourced from PubChem (CID 118704906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).