copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate

C25H26BrCuN3O5 — CID 139074675

IUPACcopper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate
SMILESCC[C@H](C)[C@H](N=Cc1cc(Br)ccc1[O-])C(=O)[O-].O.O.[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C13H16BrNO3.C12H8N2.Cu.2H2O/c1-3-8(2)12(13(17)18)15-7-9-6-10(14)4-5-11(9)16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h4-8,12,16H,3H2,1-2H3,(H,17,18);1-8H;;2*1H2/q;;+2;;/p-2/t8-,12-;;;;/m0..../s1
InChIKeyMKNFQFCWCZWUCO-GWAQQPJZSA-L
MW591.95 g/mol
LogP2.24
Rot. Bonds5

About copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate

copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate (PubChem CID 139074675) has the molecular formula C25H26BrCuN3O5 and a molecular weight of 591.95 g/mol. Its IUPAC name is copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate.

Molecular Properties

Compound Namecopper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate
PubChem CID139074675
Molecular FormulaC25H26BrCuN3O5
Molecular Weight591.95 g/mol
Exact Mass590.04
IUPAC Namecopper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate
SMILESCC[C@H](C)[C@H](N=Cc1cc(Br)ccc1[O-])C(=O)[O-].O.O.[Cu+2].c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C13H16BrNO3.C12H8N2.Cu.2H2O/c1-3-8(2)12(13(17)18)15-7-9-6-10(14)4-5-11(9)16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h4-8,12,16H,3H2,1-2H3,(H,17,18);1-8H;;2*1H2/q;;+2;;/p-2/t8-,12-;;;;/m0..../s1
InChIKeyMKNFQFCWCZWUCO-GWAQQPJZSA-L
XLogP2.24
TPSA164.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.95
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate 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

(4-Bromo-2-formylphenolato)perchlorato(1,10-phenanthroline)copper(II)
CID 139059900
{3-[(E)-(5-Bromo-2-oxidophenyl)methyleneamino]propanoato-k^3^O,N,O'}(1,10-phenanthroline-k^2^N,N')copper(II) dihydrate
CID 139071161
{2-[(3,5-Dibromo-2-oxidophenyl)methylamino]-3-phenylpropanoato-k^3^N,O,O'} (1,10-phenanthroline-k^2^N,N')zinc(II) dihydrate
CID 139071277
(3,5-Dibromo-2-oxidobenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II) monohydrate
CID 139071775
{[(5-Bromo-2-oxidophenyl)methyleneamino]methanesulfonato-kappa^3^O,N,O'}(methanol-kappaO)(1,10-phenanthroline-kappa^2^N,N')cadmium(II)
CID 139072956
Oxido[N-(2-oxidobenzylidene-kappaO)leucinato-kappa^2^N,O](1,10-phenanthroline-kappa^2^N,N')vanadium(IV)
CID 139084174
Bis(4-bromo-2-(quinolin-8-yliminomethyl)phenolate);iron(3+);methanol;nitrate
CID 139165382
[2-(3,5-Dibromo-2-oxidobenzylamino)-3-phenylpropionato-kappa^3^O,N,O'](1,10-phenanthroline-kappa^2^N,N')manganese(II) dihydrate
CID 168309108
Aqua[N-(2-oxidobenzyl-kappaO)-L-leucinato-kappa^2^N,O](1,10-phenanthroline-N,N')nickel(II) pentahydrate
CID 168326358
Bis{(S)-2-[(2-hydroxybenzyl)amino]-4-methylpentanoato-kappa^2^N,O}(1,10-phenanthroline-kappa^2^N,N')nickel(II)
CID 168327369
4-Bromo-2-(quinolin-8-yliminomethyl)phenolate;iron(3+);methanol;pyridine-2,6-dicarboxylate
CID 168342208
Copper;2-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline
CID 168342359

Frequently Asked Questions

What is the IUPAC name of copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate?
The IUPAC name of copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate (CID 139074675) is copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate.
What is the SMILES notation for copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate?
The canonical SMILES for copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate is CC[C@H](C)[C@H](N=Cc1cc(Br)ccc1[O-])C(=O)[O-].O.O.[Cu+2].c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate?
The InChIKey is MKNFQFCWCZWUCO-GWAQQPJZSA-L. The full InChI is InChI=1S/C13H16BrNO3.C12H8N2.Cu.2H2O/c1-3-8(2)12(13(17)18)15-7-9-6-10(14)4-5-11(9)16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h4-8,12,16H,3H2,1-2H3,(H,17,18);1-8H;;2*1H2/q;;+2;;/p-2/t8-,12-;;;;/m0..../s1.
What are the key properties of copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate?
copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate has a molecular weight of 591.95 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(2S,3S)-2-[(5-bromo-2-oxidophenyl)methylideneamino]-3-methylpentanoate;1,10-phenanthroline;dihydrate is sourced from PubChem (CID 139074675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).