copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate

C34H34CuN4O6 — CID 135565134

IUPACcopper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C([O-])[O-])C(=N3)/C(CC(=O)O)=C3\N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C.[Cu+2]
InChIInChI=1S/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21,37,43-44H,1,8-11H2,2-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-12-,27-13-,28-14-,32-22-;/t17-,21-;/m0./s1
InChIKeyUFWOHWBPKWVAAB-QTHSFPECSA-L
MW658.21 g/mol
LogP3.90
Rot. Bonds7

About copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate

copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate (PubChem CID 135565134) has the molecular formula C34H34CuN4O6 and a molecular weight of 658.21 g/mol. Its IUPAC name is copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate.

Molecular Properties

Compound Namecopper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate
PubChem CID135565134
Molecular FormulaC34H34CuN4O6
Molecular Weight658.21 g/mol
Exact Mass657.18
IUPAC Namecopper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C([O-])[O-])C(=N3)/C(CC(=O)O)=C3\N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C.[Cu+2]
InChIInChI=1S/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21,37,43-44H,1,8-11H2,2-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-12-,27-13-,28-14-,32-22-;/t17-,21-;/m0./s1
InChIKeyUFWOHWBPKWVAAB-QTHSFPECSA-L
XLogP3.90
TPSA169.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.21
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate?
The IUPAC name of copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate (CID 135565134) is copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate.
What is the SMILES notation for copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate?
The canonical SMILES for copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C(=C([O-])[O-])C(=N3)/C(CC(=O)O)=C3\N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C.[Cu+2].
What is the InChIKey of copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate?
The InChIKey is UFWOHWBPKWVAAB-QTHSFPECSA-L. The full InChI is InChI=1S/C34H36N4O6.Cu/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21,37,43-44H,1,8-11H2,2-6H3,(H,39,40)(H,41,42);/q;+2/p-2/b25-12-,27-13-,28-14-,32-22-;/t17-,21-;/m0./s1.
What are the key properties of copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate?
copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate has a molecular weight of 658.21 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper [(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18,24-dihydro-17H-porphyrin-2-ylidene]methanediolate is sourced from PubChem (CID 135565134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).