N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide

C20H18Br4N4O4 — CID 135541699

IUPACN,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C20H18Br4N4O4/c21-13-5-11(19(31)15(23)7-13)9-25-27-17(29)3-1-2-4-18(30)28-26-10-12-6-14(22)8-16(24)20(12)32/h5-10,31-32H,1-4H2,(H,27,29)(H,28,30)/b25-9+,26-10+
InChIKeyOUPCOPINCXQRPQ-ZZULHHKVSA-N
MW698.00 g/mol
LogP5.31
Rot. Bonds9

About N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide

N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide (PubChem CID 135541699) has the molecular formula C20H18Br4N4O4 and a molecular weight of 698.00 g/mol. Its IUPAC name is N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide
PubChem CID135541699
Molecular FormulaC20H18Br4N4O4
Molecular Weight698.00 g/mol
Exact Mass693.81
IUPAC NameN,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O)N/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C20H18Br4N4O4/c21-13-5-11(19(31)15(23)7-13)9-25-27-17(29)3-1-2-4-18(30)28-26-10-12-6-14(22)8-16(24)20(12)32/h5-10,31-32H,1-4H2,(H,27,29)(H,28,30)/b25-9+,26-10+
InChIKeyOUPCOPINCXQRPQ-ZZULHHKVSA-N
XLogP5.31
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.00
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-ethyl-2-hydroxybutanehydrazide
CID 135479716
Mls002667267
CID 241689
N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-2-phenylacetohydrazide
CID 135443041
Adipic bis(2-hydroxybenzylidenehydrazide)
CID 135420165
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-hydroxyphenyl)propanamide
CID 285507
N'-(3,5-dibromo-2-hydroxybenzylidene)-2-(diphenylphosphoryl)acetohydrazide
CID 135425020
N'-(5-bromo-2-hydroxybenzylidene)-3-phenylpropanohydrazide
CID 135517170
4-bromo-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135569113
3,5-dibromo-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 137361940
Carbohydrazide derivative, 3r
CID 135867738
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]cyclopropanecarboxamide
CID 135676088
N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]benzohydrazide
CID 135455568

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide?
The IUPAC name of N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide (CID 135541699) is N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide.
What is the SMILES notation for N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide?
The canonical SMILES for N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide is O=C(CCCCC(=O)N/N=C/c1cc(Br)cc(Br)c1O)N/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide?
The InChIKey is OUPCOPINCXQRPQ-ZZULHHKVSA-N. The full InChI is InChI=1S/C20H18Br4N4O4/c21-13-5-11(19(31)15(23)7-13)9-25-27-17(29)3-1-2-4-18(30)28-26-10-12-6-14(22)8-16(24)20(12)32/h5-10,31-32H,1-4H2,(H,27,29)(H,28,30)/b25-9+,26-10+.
What are the key properties of N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide?
N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide has a molecular weight of 698.00 g/mol, XLogP of 5.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]hexanediamide is sourced from PubChem (CID 135541699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).