dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate)

C34H32Br4N4O4Zn2 — CID 139157651

IUPACdizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate)
SMILES[O-]c1ccc(Br)cc1/C=N/CCCNCc1cc(Br)ccc1[O-].[O-]c1ccc(Br)cc1/C=N/CCCNCc1cc(Br)ccc1[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C17H18Br2N2O2.2Zn/c2*18-14-2-4-16(22)12(8-14)10-20-6-1-7-21-11-13-9-15(19)3-5-17(13)23;;/h2*2-5,8-10,21-23H,1,6-7,11H2;;/q;;2*+2/p-4/b2*20-10+;;
InChIKeyLWLSYBVCBHZEDZ-XFWUXSTRSA-J
MW1011.05 g/mol
LogP5.91
Rot. Bonds14

About dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate)

dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate) (PubChem CID 139157651) has the molecular formula C34H32Br4N4O4Zn2 and a molecular weight of 1011.05 g/mol. Its IUPAC name is dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate).

Molecular Properties

Compound Namedizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate)
PubChem CID139157651
Molecular FormulaC34H32Br4N4O4Zn2
Molecular Weight1011.05 g/mol
Exact Mass1003.77
IUPAC Namedizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate)
SMILES[O-]c1ccc(Br)cc1/C=N/CCCNCc1cc(Br)ccc1[O-].[O-]c1ccc(Br)cc1/C=N/CCCNCc1cc(Br)ccc1[O-].[Zn+2].[Zn+2]
InChIInChI=1S/2C17H18Br2N2O2.2Zn/c2*18-14-2-4-16(22)12(8-14)10-20-6-1-7-21-11-13-9-15(19)3-5-17(13)23;;/h2*2-5,8-10,21-23H,1,6-7,11H2;;/q;;2*+2/p-4/b2*20-10+;;
InChIKeyLWLSYBVCBHZEDZ-XFWUXSTRSA-J
XLogP5.91
TPSA141.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.05
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate) with MolForge

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Related Compounds

copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate
CID 56849889
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)
CID 139127946
2-[(2-amino-5-bromophenyl)iminomethyl]-4-bromophenolate
CID 102050277
3-[(5-bromo-2-methylphenyl)methylamino]propane-1-thiol
CID 115224928
2-[3-[2-[3-[(2-hydroxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]phenol
CID 5260284
N-[(4-bromo-2-fluorophenyl)methyl]-3-fluoropropan-1-amine
CID 115733054
N'-[(2,5-dibromophenyl)methyl]-N-methylpropane-1,3-diamine
CID 114369384
N-[(5-bromo-2-fluorophenyl)methyl]-3-ethenoxypropan-1-amine
CID 28725705
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616
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
5-bromo-2-[2-[(4-bromo-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 3089504

Frequently Asked Questions

What is the IUPAC name of dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate)?
The IUPAC name of dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate) (CID 139157651) is dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate).
What is the SMILES notation for dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate)?
The canonical SMILES for dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate) is [O-]c1ccc(Br)cc1/C=N/CCCNCc1cc(Br)ccc1[O-].[O-]c1ccc(Br)cc1/C=N/CCCNCc1cc(Br)ccc1[O-].[Zn+2].[Zn+2].
What is the InChIKey of dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate)?
The InChIKey is LWLSYBVCBHZEDZ-XFWUXSTRSA-J. The full InChI is InChI=1S/2C17H18Br2N2O2.2Zn/c2*18-14-2-4-16(22)12(8-14)10-20-6-1-7-21-11-13-9-15(19)3-5-17(13)23;;/h2*2-5,8-10,21-23H,1,6-7,11H2;;/q;;2*+2/p-4/b2*20-10+;;.
What are the key properties of dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate)?
dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate) has a molecular weight of 1011.05 g/mol, XLogP of 5.91, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc bis(4-bromo-2-[[3-[(5-bromo-2-oxidophenyl)methylideneamino]propylamino]methyl]phenolate) is sourced from PubChem (CID 139157651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).