zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid

C34H30N4O4Zn — CID 51049622

About zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid

zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid (PubChem CID 51049622) has the molecular formula C34H30N4O4Zn and a molecular weight of 624.03 g/mol. Its IUPAC name is zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid.

Molecular Properties

• Compound Name: zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
• PubChem CID: 51049622
• Molecular Formula: C34H30N4O4Zn
• Molecular Weight: 624.03 g/mol
• Exact Mass: 622.16
• IUPAC Name: zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
• SMILES: C#CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C.[Zn+2]
• InChI: InChI=1S/C34H32N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h1,8,13-16H,2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: JLCIBFNQYHYDDB-RGGAHWMASA-L
• XLogP: 6.21
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.03
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

The IUPAC name of zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid (CID 51049622) is zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid.

What is the SMILES notation for zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

The canonical SMILES for zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid is C#CC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)C(C)=C4CCC(=O)O)c(CCC(=O)O)c3C.[Zn+2].

What is the InChIKey of zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

The InChIKey is JLCIBFNQYHYDDB-RGGAHWMASA-L. The full InChI is InChI=1S/C34H32N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h1,8,13-16H,2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;.

What are the key properties of zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid has a molecular weight of 624.03 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid is sourced from PubChem (CID 51049622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).