zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid

C35H38N4O4Zn — CID 59972114

About zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid

zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid (PubChem CID 59972114) has the molecular formula C35H38N4O4Zn and a molecular weight of 644.10 g/mol. Its IUPAC name is zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid.

Molecular Properties

• Compound Name: zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid
• PubChem CID: 59972114
• Molecular Formula: C35H38N4O4Zn
• Molecular Weight: 644.10 g/mol
• Exact Mass: 642.22
• IUPAC Name: zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid
• SMILES: CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(c(C)c1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3CC.[Zn+2]
• InChI: InChI=1S/C35H40N4O4.Zn/c1-8-22-17(3)26-14-27-19(5)24(10-12-32(40)41)30(37-27)16-31-25(11-13-33(42)43)20(6)34(39-31)21(7)35-23(9-2)18(4)28(38-35)15-29(22)36-26;/h14-16H,8-13H2,1-7H3,(H4,36,37,38,39,40,41,42,43);/q;+2/p-2/b26-14-,27-14-,28-15-,29-15-,30-16-,31-16-,34-21-,35-21-
• InChIKey: FQVQNDWJGMZJOD-NBOPXBJHSA-L
• XLogP: 7.21
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.10
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid?

The IUPAC name of zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid (CID 59972114) is zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid.

What is the SMILES notation for zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid?

The canonical SMILES for zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid is CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(c(C)c1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3CC.[Zn+2].

What is the InChIKey of zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid?

The InChIKey is FQVQNDWJGMZJOD-NBOPXBJHSA-L. The full InChI is InChI=1S/C35H40N4O4.Zn/c1-8-22-17(3)26-14-27-19(5)24(10-12-32(40)41)30(37-27)16-31-25(11-13-33(42)43)20(6)34(39-31)21(7)35-23(9-2)18(4)28(38-35)15-29(22)36-26;/h14-16H,8-13H2,1-7H3,(H4,36,37,38,39,40,41,42,43);/q;+2/p-2/b26-14-,27-14-,28-15-,29-15-,30-16-,31-16-,34-21-,35-21-;.

What are the key properties of zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid?

zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid has a molecular weight of 644.10 g/mol, XLogP of 7.21, 8 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)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid is sourced from PubChem (CID 59972114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).