3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate

C36H33N4O8-3 — CID 20849162

About 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate

3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 20849162) has the molecular formula C36H33N4O8-3 and a molecular weight of 649.68 g/mol. Its IUPAC name is 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 20849162
• Molecular Formula: C36H33N4O8-3
• Molecular Weight: 649.68 g/mol
• Exact Mass: 649.23
• IUPAC Name: 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate
• SMILES: C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])c(CC(=O)O)c4CCC(=O)[O-])C(CCC(=O)[O-])=C3C
• InChI: InChI=1S/C36H36N4O8/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/h5,13-16,37,40H,1,6-12H2,2-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-3/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16-
• InChIKey: WFGYAKUWXOQPHP-TXUIXYGZSA-K
• XLogP: 2.50
• TPSA: 215.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.68
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate (CID 20849162) is 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate is C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)[O-])c(CC(=O)O)c4CCC(=O)[O-])C(CCC(=O)[O-])=C3C.

What is the InChIKey of 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate?

The InChIKey is WFGYAKUWXOQPHP-TXUIXYGZSA-K. The full InChI is InChI=1S/C36H36N4O8/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/h5,13-16,37,40H,1,6-12H2,2-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/p-3/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16-.

What are the key properties of 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate?

3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 649.68 g/mol, XLogP of 2.50, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13,18-bis(2-carboxylatoethyl)-17-(carboxymethyl)-8-ethenyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 20849162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).