dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate

C48H66Er2N8O24Zn2 — CID 139203035

IUPACdizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate
SMILESCC(=O)[O-].CC(=O)[O-].COc1cc(C)cc(CN(C)CCN(C)Cc2cc(C)cc(OC)c2[O-])c1[O-].COc1cc(C)cc(CN(C)CCN(C)Cc2cc(C)cc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Er+3].[Er+3].[Zn+2].[Zn+2]
InChIInChI=1S/2C22H32N2O4.2C2H4O2.2Er.4NO3.2Zn/c2*1-15-9-17(21(25)19(11-15)27-5)13-23(3)7-8-24(4)14-18-10-16(2)12-20(28-6)22(18)26;2*1-2(3)4;;;4*2-1(3)4;;/h2*9-12,25-26H,7-8,13-14H2,1-6H3;2*1H3,(H,3,4);;;;;;;;/q;;;;2*+3;4*-1;2*+2/p-6
InChIKeyNIEAGICBSYWRMU-UHFFFAOYSA-H
MW1604.39 g/mol
LogP0.61
Rot. Bonds18

About dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate

dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate (PubChem CID 139203035) has the molecular formula C48H66Er2N8O24Zn2 and a molecular weight of 1604.39 g/mol. Its IUPAC name is dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate.

Molecular Properties

Compound Namedizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate
PubChem CID139203035
Molecular FormulaC48H66Er2N8O24Zn2
Molecular Weight1604.39 g/mol
Exact Mass1598.14
IUPAC Namedizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate
SMILESCC(=O)[O-].CC(=O)[O-].COc1cc(C)cc(CN(C)CCN(C)Cc2cc(C)cc(OC)c2[O-])c1[O-].COc1cc(C)cc(CN(C)CCN(C)Cc2cc(C)cc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Er+3].[Er+3].[Zn+2].[Zn+2]
InChIInChI=1S/2C22H32N2O4.2C2H4O2.2Er.4NO3.2Zn/c2*1-15-9-17(21(25)19(11-15)27-5)13-23(3)7-8-24(4)14-18-10-16(2)12-20(28-6)22(18)26;2*1-2(3)4;;;4*2-1(3)4;;/h2*9-12,25-26H,7-8,13-14H2,1-6H3;2*1H3,(H,3,4);;;;;;;;/q;;;;2*+3;4*-1;2*+2/p-6
InChIKeyNIEAGICBSYWRMU-UHFFFAOYSA-H
XLogP0.61
TPSA487.18 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001604.39
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate with MolForge

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Related Compounds

zinc;erbium(3+);2-methoxy-6-[[2-[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;acetate;dinitrate
CID 139140687
2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+)
CID 57413630
2,6-bis[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methylphenol
CID 15769042
2-ethyl-6-methoxy-4-methylphenol
CID 23597037
2-(3-methoxy-2,5-dimethylphenyl)acetic acid
CID 118998759
N,N-diethyl-2-[(2-methoxy-5-nitrophenyl)methyl-methylamino]acetamide
CID 134044889
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
CID 82483229
4-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]butan-2-one
CID 115235800
4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one
CID 115235817
N-[(2-methoxy-5-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 60666350
methyl 2-(2-ethyl-6-methoxy-4-methylphenyl)acetate
CID 59302016
1-(2-chloro-6-methoxy-4-methylphenyl)propan-2-one
CID 84782491

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate?
The IUPAC name of dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate (CID 139203035) is dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate.
What is the SMILES notation for dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate?
The canonical SMILES for dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate is CC(=O)[O-].CC(=O)[O-].COc1cc(C)cc(CN(C)CCN(C)Cc2cc(C)cc(OC)c2[O-])c1[O-].COc1cc(C)cc(CN(C)CCN(C)Cc2cc(C)cc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Er+3].[Er+3].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate?
The InChIKey is NIEAGICBSYWRMU-UHFFFAOYSA-H. The full InChI is InChI=1S/2C22H32N2O4.2C2H4O2.2Er.4NO3.2Zn/c2*1-15-9-17(21(25)19(11-15)27-5)13-23(3)7-8-24(4)14-18-10-16(2)12-20(28-6)22(18)26;2*1-2(3)4;;;4*2-1(3)4;;/h2*9-12,25-26H,7-8,13-14H2,1-6H3;2*1H3,(H,3,4);;;;;;;;/q;;;;2*+3;4*-1;2*+2/p-6.
What are the key properties of dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate?
dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate has a molecular weight of 1604.39 g/mol, XLogP of 0.61, 18 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(erbium(3+));bis(2-methoxy-6-[[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate);diacetate;tetranitrate is sourced from PubChem (CID 139203035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).