N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide

C21H20Br4N4O4 — CID 136802008

IUPACN,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide
SMILESO=C(CCCCCC(=O)N/N=C\c1cc(Br)cc(Br)c1O)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H20Br4N4O4/c22-14-6-12(20(32)16(24)8-14)10-26-28-18(30)4-2-1-3-5-19(31)29-27-11-13-7-15(23)9-17(25)21(13)33/h6-11,32-33H,1-5H2,(H,28,30)(H,29,31)/b26-10-,27-11-
InChIKeyKLFBXZWKLHPKGJ-URLBMPHISA-N
MW712.03 g/mol
LogP5.70
Rot. Bonds10

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

N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide (PubChem CID 136802008) has the molecular formula C21H20Br4N4O4 and a molecular weight of 712.03 g/mol. Its IUPAC name is N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide.

Molecular Properties

Compound NameN,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide
PubChem CID136802008
Molecular FormulaC21H20Br4N4O4
Molecular Weight712.03 g/mol
Exact Mass707.82
IUPAC NameN,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide
SMILESO=C(CCCCCC(=O)N/N=C\c1cc(Br)cc(Br)c1O)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C21H20Br4N4O4/c22-14-6-12(20(32)16(24)8-14)10-26-28-18(30)4-2-1-3-5-19(31)29-27-11-13-7-15(23)9-17(25)21(13)33/h6-11,32-33H,1-5H2,(H,28,30)(H,29,31)/b26-10-,27-11-
InChIKeyKLFBXZWKLHPKGJ-URLBMPHISA-N
XLogP5.70
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.03
LogP ≤ 55.70
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-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide
CID 135684113
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide
CID 135478331
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pentanamide
CID 136712213
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 136904650
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-diphenylphosphorylacetamide
CID 135425020
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 135420036
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 1362925
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]hexanamide
CID 3623985
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2,4-dioxo-1H-pyrimidin-6-yl)acetamide
CID 135683764
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 135589181
2-bromo-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-5-iodobenzamide
CID 137035120

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide?
The IUPAC name of N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide (CID 136802008) is N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide.
What is the SMILES notation for N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide?
The canonical SMILES for N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide is O=C(CCCCCC(=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[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide?
The InChIKey is KLFBXZWKLHPKGJ-URLBMPHISA-N. The full InChI is InChI=1S/C21H20Br4N4O4/c22-14-6-12(20(32)16(24)8-14)10-26-28-18(30)4-2-1-3-5-19(31)29-27-11-13-7-15(23)9-17(25)21(13)33/h6-11,32-33H,1-5H2,(H,28,30)(H,29,31)/b26-10-,27-11-.
What are the key properties of N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide?
N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide has a molecular weight of 712.03 g/mol, XLogP of 5.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide is sourced from PubChem (CID 136802008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).