zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate

C31H34N4O2Zn — CID 11766886

About zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate

zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate (PubChem CID 11766886) has the molecular formula C31H34N4O2Zn and a molecular weight of 560.03 g/mol. Its IUPAC name is zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate.

Molecular Properties

• Compound Name: zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate
• PubChem CID: 11766886
• Molecular Formula: C31H34N4O2Zn
• Molecular Weight: 560.03 g/mol
• Exact Mass: 558.20
• IUPAC Name: zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate
• SMILES: CCC1=C(C)/C2=C/c3ccc([n-]3)CC3=N/C(=C\c4[n-]c(c(CC)c4C)CC1=N2)C(C)=C3CCC(=O)OC.[Zn+2]
• InChI: InChI=1S/C31H34N4O2.Zn/c1-7-22-17(3)25-13-20-9-10-21(32-20)14-28-24(11-12-31(36)37-6)19(5)27(34-28)15-26-18(4)23(8-2)30(35-26)16-29(22)33-25;/h9-10,13,15H,7-8,11-12,14,16H2,1-6H3;/q-2;+2
• InChIKey: VLAGRDGTYBFFBL-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 79.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.03
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
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 methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate?

The IUPAC name of zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate (CID 11766886) is zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate.

What is the SMILES notation for zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate?

The canonical SMILES for zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate is CCC1=C(C)/C2=C/c3ccc([n-]3)CC3=N/C(=C\c4[n-]c(c(CC)c4C)CC1=N2)C(C)=C3CCC(=O)OC.[Zn+2].

What is the InChIKey of zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate?

The InChIKey is VLAGRDGTYBFFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O2.Zn/c1-7-22-17(3)25-13-20-9-10-21(32-20)14-28-24(11-12-31(36)37-6)19(5)27(34-28)15-26-18(4)23(8-2)30(35-26)16-29(22)33-25;/h9-10,13,15H,7-8,11-12,14,16H2,1-6H3;/q-2;+2.

What are the key properties of zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate?

zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate has a molecular weight of 560.03 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for zinc methyl 3-[(4Z,14Z)-8,12-diethyl-3,7,13-trimethyl-10,20-dihydroporphyrin-22,24-diid-2-yl]propanoate is sourced from PubChem (CID 11766886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).