copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid

C34H34CuN4O4 — CID 59884340

IUPACcopper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)C(CCC)=C3C.[Cu+2]
InChIInChI=1S/C34H36N4O4.Cu/c1-8-11-22-18(6)26-13-24-16(4)20(9-2)28(35-24)14-25-17(5)21(10-3)29(36-25)15-27-19(7)31(34(41)42)33(38-27)23(12-30(39)40)32(22)37-26;/h9,13-15H,2,8,10-12H2,1,3-7H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,32-23-,33-23-;
InChIKeyXMXWJCNVUQPDGE-FJXCTTQWSA-L
MW626.22 g/mol
LogP7.23
Rot. Bonds7

About copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid

copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid (PubChem CID 59884340) has the molecular formula C34H34CuN4O4 and a molecular weight of 626.22 g/mol. Its IUPAC name is copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid.

Molecular Properties

Compound Namecopper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid
PubChem CID59884340
Molecular FormulaC34H34CuN4O4
Molecular Weight626.22 g/mol
Exact Mass625.19
IUPAC Namecopper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)C(CCC)=C3C.[Cu+2]
InChIInChI=1S/C34H36N4O4.Cu/c1-8-11-22-18(6)26-13-24-16(4)20(9-2)28(35-24)14-25-17(5)21(10-3)29(36-25)15-27-19(7)31(34(41)42)33(38-27)23(12-30(39)40)32(22)37-26;/h9,13-15H,2,8,10-12H2,1,3-7H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,32-23-,33-23-;
InChIKeyXMXWJCNVUQPDGE-FJXCTTQWSA-L
XLogP7.23
TPSA128.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

magnesium (17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 90471452
zinc (17S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 140577674
copper (17S,18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-[2-(ethylamino)-2-oxoethyl]-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 164708423
copper 20-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 154658455
magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid
CID 171392539
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;manganese(2+)
CID 3468310
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+);chloride
CID 5318002
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(3+);nitroxyl anion
CID 131752228
dicopper;2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-5-[2-(2,7,12,17-tetraethyl-3,8,13,18-tetramethylporphyrin-21,23-diid-5-yl)ethyl]porphyrin-21,23-diide
CID 10855214
zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 51049622
zinc (17S,18S)-18-(2-carboxyethyl)-7-ethyl-3,8,12,13,17,20-hexamethyl-17,18-dihydroporphyrin-21,23-diide-2-carboxylic acid
CID 143781515
copper (3R,21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylic acid
CID 163342955

Frequently Asked Questions

What is the IUPAC name of copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid?
The IUPAC name of copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid (CID 59884340) is copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid.
What is the SMILES notation for copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid?
The canonical SMILES for copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid is C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4[n-]c(cc5nc(cc1[n-]2)C(C)=C5CC)c(C)c4C(=O)O)C(CCC)=C3C.[Cu+2].
What is the InChIKey of copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid?
The InChIKey is XMXWJCNVUQPDGE-FJXCTTQWSA-L. The full InChI is InChI=1S/C34H36N4O4.Cu/c1-8-11-22-18(6)26-13-24-16(4)20(9-2)28(35-24)14-25-17(5)21(10-3)29(36-25)15-27-19(7)31(34(41)42)33(38-27)23(12-30(39)40)32(22)37-26;/h9,13-15H,2,8,10-12H2,1,3-7H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b24-13-,25-14-,26-13-,27-15-,28-14-,29-15-,32-23-,33-23-;.
What are the key properties of copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid?
copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid has a molecular weight of 626.22 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper 20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-propylporphyrin-21,23-diide-2-carboxylic acid is sourced from PubChem (CID 59884340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).