dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline

C46H48Cu2N4O12 — CID 139060666

IUPACdicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline
SMILESCCO.CCO.O=C(O)CC[C@@H](/N=C/c1ccccc1[O-])C(=O)[O-].O=C(O)CC[C@H](/N=C/c1ccccc1[O-])C(=O)[O-].[Cu+2].[Cu+2].c1ccc2cnccc2c1.c1ccc2cnccc2c1
InChIInChI=1S/2C12H13NO5.2C9H7N.2C2H6O.2Cu/c2*14-10-4-2-1-3-8(10)7-13-9(12(17)18)5-6-11(15)16;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-3;;/h2*1-4,7,9,14H,5-6H2,(H,15,16)(H,17,18);2*1-7H;2*3H,2H2,1H3;;/q;;;;;;2*+2/p-4/b2*13-7+;;;;;;/t2*9-;;;;;;/m10....../s1
InChIKeyWLTUXQRWJPFGPR-ARBMWYSUSA-J
MW976.00 g/mol
LogP2.79
Rot. Bonds12

About dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline

dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline (PubChem CID 139060666) has the molecular formula C46H48Cu2N4O12 and a molecular weight of 976.00 g/mol. Its IUPAC name is dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline.

Molecular Properties

Compound Namedicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline
PubChem CID139060666
Molecular FormulaC46H48Cu2N4O12
Molecular Weight976.00 g/mol
Exact Mass974.19
IUPAC Namedicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline
SMILESCCO.CCO.O=C(O)CC[C@@H](/N=C/c1ccccc1[O-])C(=O)[O-].O=C(O)CC[C@H](/N=C/c1ccccc1[O-])C(=O)[O-].[Cu+2].[Cu+2].c1ccc2cnccc2c1.c1ccc2cnccc2c1
InChIInChI=1S/2C12H13NO5.2C9H7N.2C2H6O.2Cu/c2*14-10-4-2-1-3-8(10)7-13-9(12(17)18)5-6-11(15)16;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-3;;/h2*1-4,7,9,14H,5-6H2,(H,15,16)(H,17,18);2*1-7H;2*3H,2H2,1H3;;/q;;;;;;2*+2/p-4/b2*13-7+;;;;;;/t2*9-;;;;;;/m10....../s1
InChIKeyWLTUXQRWJPFGPR-ARBMWYSUSA-J
XLogP2.79
TPSA291.94 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.00
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline with MolForge

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Related Compounds

copper; (2S)-2-[(E)-(2-hydroxyphenyl)methyleneamino]pentanedioic acid; 3-methylisoquinoline
CID 136224461
mu-4,4'-Bipyridine-bis[aqua(N-salicylideneaspartato)copper(II)]
CID 139067261

Frequently Asked Questions

What is the IUPAC name of dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline?
The IUPAC name of dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline (CID 139060666) is dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline.
What is the SMILES notation for dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline?
The canonical SMILES for dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline is CCO.CCO.O=C(O)CC[C@@H](/N=C/c1ccccc1[O-])C(=O)[O-].O=C(O)CC[C@H](/N=C/c1ccccc1[O-])C(=O)[O-].[Cu+2].[Cu+2].c1ccc2cnccc2c1.c1ccc2cnccc2c1.
What is the InChIKey of dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline?
The InChIKey is WLTUXQRWJPFGPR-ARBMWYSUSA-J. The full InChI is InChI=1S/2C12H13NO5.2C9H7N.2C2H6O.2Cu/c2*14-10-4-2-1-3-8(10)7-13-9(12(17)18)5-6-11(15)16;2*1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-3;;/h2*1-4,7,9,14H,5-6H2,(H,15,16)(H,17,18);2*1-7H;2*3H,2H2,1H3;;/q;;;;;;2*+2/p-4/b2*13-7+;;;;;;/t2*9-;;;;;;/m10....../s1.
What are the key properties of dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline?
dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline has a molecular weight of 976.00 g/mol, XLogP of 2.79, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;ethanol;(2R)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;(2S)-5-hydroxy-2-[(2-oxidophenyl)methylideneamino]-5-oxopentanoate;isoquinoline is sourced from PubChem (CID 139060666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).