zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid

C34H38N4O4Zn — CID 5311295

About zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid

zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid (PubChem CID 5311295) has the molecular formula C34H38N4O4Zn and a molecular weight of 632.09 g/mol. Its IUPAC name is zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid.

Molecular Properties

• Compound Name: zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid
• PubChem CID: 5311295
• Molecular Formula: C34H38N4O4Zn
• Molecular Weight: 632.09 g/mol
• Exact Mass: 630.22
• IUPAC Name: zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid
• SMILES: C=Cc1c2[n-]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[n-]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2.[Zn+2]
• InChI: InChI=1S/C34H38N4O4.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;/h7-8,36-37H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);/q-2;+2
• InChIKey: IRQJKDRVEISNKM-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 134.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.09
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

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-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid?

The IUPAC name of zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid (CID 5311295) is zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid.

What is the SMILES notation for zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid?

The canonical SMILES for zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid is C=Cc1c2[n-]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[n-]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2.[Zn+2].

What is the InChIKey of zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid?

The InChIKey is IRQJKDRVEISNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O4.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;/h7-8,36-37H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42);/q-2;+2.

What are the key properties of zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid?

zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid has a molecular weight of 632.09 g/mol, XLogP of 5.49, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,10,15,20,21,23-hexahydroporphyrin-22,24-diid-2-yl]propanoic acid is sourced from PubChem (CID 5311295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).