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)

C60H66Gd2N8O12 — CID 139196879

IUPACbis(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)
SMILESCOc1cccc(C=NCCN2CCN(CCN=Cc3cccc(OC)c3[O-])C2c2cccc(OC)c2[O-])c1[O-].COc1cccc(C=NCCN2CCN(CCN=Cc3cccc(OC)c3[O-])C2c2cccc(OC)c2[O-])c1[O-].[Gd+3].[Gd+3]
InChIInChI=1S/2C30H36N4O6.2Gd/c2*1-38-24-10-4-7-21(27(24)35)19-31-13-15-33-17-18-34(30(33)23-9-6-12-26(40-3)29(23)37)16-14-32-20-22-8-5-11-25(39-2)28(22)36;;/h2*4-12,19-20,30,35-37H,13-18H2,1-3H3;;/q;;2*+3/p-6
InChIKeyCCFRKKHYNCPGCT-UHFFFAOYSA-H
MW1405.73 g/mol
LogP3.58
Rot. Bonds24

About 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)

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) (PubChem CID 139196879) has the molecular formula C60H66Gd2N8O12 and a molecular weight of 1405.73 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Namebis(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)
PubChem CID139196879
Molecular FormulaC60H66Gd2N8O12
Molecular Weight1405.73 g/mol
Exact Mass1406.33
IUPAC Namebis(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)
SMILESCOc1cccc(C=NCCN2CCN(CCN=Cc3cccc(OC)c3[O-])C2c2cccc(OC)c2[O-])c1[O-].COc1cccc(C=NCCN2CCN(CCN=Cc3cccc(OC)c3[O-])C2c2cccc(OC)c2[O-])c1[O-].[Gd+3].[Gd+3]
InChIInChI=1S/2C30H36N4O6.2Gd/c2*1-38-24-10-4-7-21(27(24)35)19-31-13-15-33-17-18-34(30(33)23-9-6-12-26(40-3)29(23)37)16-14-32-20-22-8-5-11-25(39-2)28(22)36;;/h2*4-12,19-20,30,35-37H,13-18H2,1-3H3;;/q;;2*+3/p-6
InChIKeyCCFRKKHYNCPGCT-UHFFFAOYSA-H
XLogP3.58
TPSA256.14 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001405.73
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

zinc bis(2-(2-hydroxyethyliminomethyl)-6-methoxyphenolate)
CID 139072510
bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate
CID 139116350
lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate
CID 139075236
2-methoxy-6-(2-morpholin-4-ylethyliminomethyl)phenol
CID 4072556
copper bis(2-(cyclopentyliminomethyl)-6-methoxyphenolate)
CID 139072232
cobalt(2+);bis(2-(cyclohexyliminomethyl)-6-methoxyphenolate)
CID 139206912
dichloromethane;2,2-dimethylpropanoate;manganese(3+);2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate
CID 139162468
2-[4-[(2-hydroxy-3-methoxyphenyl)methylideneamino]butyliminomethyl]-6-methoxyphenol
CID 609617
dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate
CID 139167142
2-[6-[(2-hydroxy-3-methoxyphenyl)methylideneamino]hexyliminomethyl]-6-methoxyphenol
CID 136851289
heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate
CID 139158186
2-(2-aminoethyliminomethyl)-6-methoxyphenol
CID 136729153

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is COc1cccc(C=NCCN2CCN(CCN=Cc3cccc(OC)c3[O-])C2c2cccc(OC)c2[O-])c1[O-].COc1cccc(C=NCCN2CCN(CCN=Cc3cccc(OC)c3[O-])C2c2cccc(OC)c2[O-])c1[O-].[Gd+3].[Gd+3].
What is the InChIKey of 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)?
The InChIKey is CCFRKKHYNCPGCT-UHFFFAOYSA-H. The full InChI is InChI=1S/2C30H36N4O6.2Gd/c2*1-38-24-10-4-7-21(27(24)35)19-31-13-15-33-17-18-34(30(33)23-9-6-12-26(40-3)29(23)37)16-14-32-20-22-8-5-11-25(39-2)28(22)36;;/h2*4-12,19-20,30,35-37H,13-18H2,1-3H3;;/q;;2*+3/p-6.
What are the key properties of 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)?
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) has a molecular weight of 1405.73 g/mol, XLogP of 3.58, 24 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 139196879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).