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

C27H40ErN5O12Zn — CID 139140687

IUPACzinc;erbium(3+);2-methoxy-6-[[2-[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;acetate;dinitrate
SMILESCC(=O)[O-].COc1cc(C)cc(CN(C)CCN(C)CCN(C)Cc2cc(C)cc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Er+3].[Zn+2]
InChIInChI=1S/C25H39N3O4.C2H4O2.Er.2NO3.Zn/c1-18-12-20(24(29)22(14-18)31-6)16-27(4)10-8-26(3)9-11-28(5)17-21-13-19(2)15-23(32-7)25(21)30;1-2(3)4;;2*2-1(3)4;/h12-15,29-30H,8-11,16-17H2,1-7H3;1H3,(H,3,4);;;;/q;;+3;2*-1;+2/p-3
InChIKeyPNUSALHUOPVLQU-UHFFFAOYSA-K
MW859.29 g/mol
LogP0.24
Rot. Bonds12

About 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

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 (PubChem CID 139140687) has the molecular formula C27H40ErN5O12Zn and a molecular weight of 859.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namezinc;erbium(3+);2-methoxy-6-[[2-[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;acetate;dinitrate
PubChem CID139140687
Molecular FormulaC27H40ErN5O12Zn
Molecular Weight859.29 g/mol
Exact Mass856.13
IUPAC Namezinc;erbium(3+);2-methoxy-6-[[2-[2-[(3-methoxy-5-methyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;acetate;dinitrate
SMILESCC(=O)[O-].COc1cc(C)cc(CN(C)CCN(C)CCN(C)Cc2cc(C)cc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Er+3].[Zn+2]
InChIInChI=1S/C25H39N3O4.C2H4O2.Er.2NO3.Zn/c1-18-12-20(24(29)22(14-18)31-6)16-27(4)10-8-26(3)9-11-28(5)17-21-13-19(2)15-23(32-7)25(21)30;1-2(3)4;;2*2-1(3)4;/h12-15,29-30H,8-11,16-17H2,1-7H3;1H3,(H,3,4);;;;/q;;+3;2*-1;+2/p-3
InChIKeyPNUSALHUOPVLQU-UHFFFAOYSA-K
XLogP0.24
TPSA246.83 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.29
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 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 with MolForge

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Related Compounds

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
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
2-[2-(2-methoxy-4,6-dimethylphenyl)ethyl-methylamino]ethanol
CID 115216434
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)[O-].COc1cc(C)cc(CN(C)CCN(C)CCN(C)Cc2cc(C)cc(OC)c2[O-])c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Er+3].[Zn+2].
What is the InChIKey of 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?
The InChIKey is PNUSALHUOPVLQU-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H39N3O4.C2H4O2.Er.2NO3.Zn/c1-18-12-20(24(29)22(14-18)31-6)16-27(4)10-8-26(3)9-11-28(5)17-21-13-19(2)15-23(32-7)25(21)30;1-2(3)4;;2*2-1(3)4;/h12-15,29-30H,8-11,16-17H2,1-7H3;1H3,(H,3,4);;;;/q;;+3;2*-1;+2/p-3.
What are the key properties of 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?
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 has a molecular weight of 859.29 g/mol, XLogP of 0.24, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139140687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).