bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate

C40H46N8O14Y2 — CID 139116350

IUPACbis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate
SMILESCOc1cccc(/C=N\CCNCC/N=C/c2cccc(OC)c2[O-])c1[O-].COc1cccc(/C=N\CCNCC/N=C/c2cccc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Y+3].[Y+3]
InChIInChI=1S/2C20H25N3O4.2NO3.2Y/c2*1-26-17-7-3-5-15(19(17)24)13-22-11-9-21-10-12-23-14-16-6-4-8-18(27-2)20(16)25;2*2-1(3)4;;/h2*3-8,13-14,21,24-25H,9-12H2,1-2H3;;;;/q;;2*-1;2*+3/p-4/b2*22-13-,23-14+;;;;
InChIKeyOOEMDCWPVDUVMD-GHOKVFRISA-J
MW1040.66 g/mol
LogP1.47
Rot. Bonds20

About bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate

bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate (PubChem CID 139116350) has the molecular formula C40H46N8O14Y2 and a molecular weight of 1040.66 g/mol. Its IUPAC name is bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate.

Molecular Properties

Compound Namebis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate
PubChem CID139116350
Molecular FormulaC40H46N8O14Y2
Molecular Weight1040.66 g/mol
Exact Mass1040.13
IUPAC Namebis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate
SMILESCOc1cccc(/C=N\CCNCC/N=C/c2cccc(OC)c2[O-])c1[O-].COc1cccc(/C=N\CCNCC/N=C/c2cccc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Y+3].[Y+3]
InChIInChI=1S/2C20H25N3O4.2NO3.2Y/c2*1-26-17-7-3-5-15(19(17)24)13-22-11-9-21-10-12-23-14-16-6-4-8-18(27-2)20(16)25;2*2-1(3)4;;/h2*3-8,13-14,21,24-25H,9-12H2,1-2H3;;;;/q;;2*-1;2*+3/p-4/b2*22-13-,23-14+;;;;
InChIKeyOOEMDCWPVDUVMD-GHOKVFRISA-J
XLogP1.47
TPSA335.06 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001040.66
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate 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

lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate
CID 139075236
heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate
CID 139158186
dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate
CID 139167142
zinc bis(2-(2-hydroxyethyliminomethyl)-6-methoxyphenolate)
CID 139072510
dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate
CID 139087726
copper;2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;terbium(3+);trinitrate
CID 139036889
bis(2-ethoxy-6-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate);tetrakis(oxygen(2-));bis(vanadium)
CID 139082752
dichloromethane;2,2-dimethylpropanoate;manganese(3+);2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate
CID 139162468
2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate;bis(N,N-dimethylformamide);dysprosium(3+);dinitrate
CID 139158912
bis(gadolinium(3+));bis(2-methoxy-6-[2-[2-(3-methoxy-2-oxidophenyl)-3-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyl]imidazolidin-1-yl]ethyliminomethyl]phenolate)
CID 139196879
2-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butyliminomethyl]-6-methoxyphenol
CID 609617
2-[6-[(2-hydroxy-3-methoxyphenyl)methylideneamino]hexyliminomethyl]-6-methoxyphenol
CID 136851289

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate?
The IUPAC name of bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate (CID 139116350) is bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate.
What is the SMILES notation for bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate?
The canonical SMILES for bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate is COc1cccc(/C=N\CCNCC/N=C/c2cccc(OC)c2[O-])c1[O-].COc1cccc(/C=N\CCNCC/N=C/c2cccc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Y+3].[Y+3].
What is the InChIKey of bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate?
The InChIKey is OOEMDCWPVDUVMD-GHOKVFRISA-J. The full InChI is InChI=1S/2C20H25N3O4.2NO3.2Y/c2*1-26-17-7-3-5-15(19(17)24)13-22-11-9-21-10-12-23-14-16-6-4-8-18(27-2)20(16)25;2*2-1(3)4;;/h2*3-8,13-14,21,24-25H,9-12H2,1-2H3;;;;/q;;2*-1;2*+3/p-4/b2*22-13-,23-14+;;;;.
What are the key properties of bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate?
bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate has a molecular weight of 1040.66 g/mol, XLogP of 1.47, 20 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate is sourced from PubChem (CID 139116350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).