copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid

C34H36CuN4O6 — CID 26358

About copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid

copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid (PubChem CID 26358) has the molecular formula C34H36CuN4O6 and a molecular weight of 660.23 g/mol. Its IUPAC name is copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid.

Molecular Properties

• Compound Name: copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
• PubChem CID: 26358
• Molecular Formula: C34H36CuN4O6
• Molecular Weight: 660.23 g/mol
• Exact Mass: 659.19
• IUPAC Name: copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
• SMILES: CC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)c(C)c3CCC(=O)O.[Cu+2]
• InChI: InChI=1S/C34H38N4O6.Cu/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,39-40H,7-10H2,1-6H3,(H4,35,36,37,38,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
• InChIKey: ADIFJKQHDBLERB-IDTMDVKXSA-L
• XLogP: 5.36
• TPSA: 169.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.23
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

The IUPAC name of copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid (CID 26358) is copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid.

What is the SMILES notation for copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

The canonical SMILES for copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid is CC1=C(CCC(=O)O)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)c(C)c3CCC(=O)O.[Cu+2].

What is the InChIKey of copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

The InChIKey is ADIFJKQHDBLERB-IDTMDVKXSA-L. The full InChI is InChI=1S/C34H38N4O6.Cu/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14,19-20,39-40H,7-10H2,1-6H3,(H4,35,36,37,38,41,42,43,44);/q;+2/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-;.

What are the key properties of copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid?

copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid has a molecular weight of 660.23 g/mol, XLogP of 5.36, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for copper 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid is sourced from PubChem (CID 26358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).