2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)

C25H20BrN3O8V2-10 — CID 139127946

IUPAC2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)
SMILESO=C([O-])C/N=C/c1cc(Br)ccc1[O-].[O-2].[O-2].[O-2].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[V].[V]
InChIInChI=1S/C16H16N2O2.C9H8BrNO3.3O.2V/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;10-7-1-2-8(12)6(3-7)4-11-5-9(13)14;;;;;/h1-8,11-12,19-20H,9-10H2;1-4,12H,5H2,(H,13,14);;;;;/q;;3*-2;;/p-4/b17-11+,18-12+;11-4+;;;;;
InChIKeyZNTHLVVLMFNORD-NIPJLIACSA-J
MW672.24 g/mol
LogP0.70
Rot. Bonds8

About 2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)

2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium) (PubChem CID 139127946) has the molecular formula C25H20BrN3O8V2-10 and a molecular weight of 672.24 g/mol. Its IUPAC name is 2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium).

Molecular Properties

Compound Name2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)
PubChem CID139127946
Molecular FormulaC25H20BrN3O8V2-10
Molecular Weight672.24 g/mol
Exact Mass670.94
IUPAC Name2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)
SMILESO=C([O-])C/N=C/c1cc(Br)ccc1[O-].[O-2].[O-2].[O-2].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[V].[V]
InChIInChI=1S/C16H16N2O2.C9H8BrNO3.3O.2V/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;10-7-1-2-8(12)6(3-7)4-11-5-9(13)14;;;;;/h1-8,11-12,19-20H,9-10H2;1-4,12H,5H2,(H,13,14);;;;;/q;;3*-2;;/p-4/b17-11+,18-12+;11-4+;;;;;
InChIKeyZNTHLVVLMFNORD-NIPJLIACSA-J
XLogP0.70
TPSA231.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.24
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate
CID 56849889
trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
CID 139058151
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
zinc;bis(1H-imidazole);2-[(2-oxidophenyl)methylideneamino]acetate
CID 139063984
sodium 2-[(2-hydroxyphenyl)methylideneamino]acetate
CID 135760717
hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate
CID 139261434
chloroform;bis(nickel(2+));bis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate)
CID 139067410
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
CID 139074438
bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate);cobalt(2+);bis(cobalt(3+));diacetate;diisothiocyanate;trihydrate
CID 139205097
sodium 2-(propyliminomethyl)phenolate
CID 102119842
bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate)
CID 139142090

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)?
The IUPAC name of 2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium) (CID 139127946) is 2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium).
What is the SMILES notation for 2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)?
The canonical SMILES for 2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium) is O=C([O-])C/N=C/c1cc(Br)ccc1[O-].[O-2].[O-2].[O-2].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[V].[V].
What is the InChIKey of 2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)?
The InChIKey is ZNTHLVVLMFNORD-NIPJLIACSA-J. The full InChI is InChI=1S/C16H16N2O2.C9H8BrNO3.3O.2V/c19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;10-7-1-2-8(12)6(3-7)4-11-5-9(13)14;;;;;/h1-8,11-12,19-20H,9-10H2;1-4,12H,5H2,(H,13,14);;;;;/q;;3*-2;;/p-4/b17-11+,18-12+;11-4+;;;;;.
What are the key properties of 2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)?
2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium) has a molecular weight of 672.24 g/mol, XLogP of 0.70, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium) is sourced from PubChem (CID 139127946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).