N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide

C27H19Br4N5O6 — CID 135446100

About N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide

N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide (PubChem CID 135446100) has the molecular formula C27H19Br4N5O6 and a molecular weight of 829.09 g/mol. Its IUPAC name is N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide
• PubChem CID: 135446100
• Molecular Formula: C27H19Br4N5O6
• Molecular Weight: 829.09 g/mol
• Exact Mass: 824.81
• IUPAC Name: N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide
• SMILES: O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)C(Nc1cccc2ccccc12)C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O
• InChI: InChI=1S/C27H19Br4N5O6/c28-16-8-13(22(37)19(30)24(16)39)10-32-35-26(41)21(34-18-7-3-5-12-4-1-2-6-15(12)18)27(42)36-33-11-14-9-17(29)25(40)20(31)23(14)38/h1-11,21,34,37-40H,(H,35,41)(H,36,42)/b32-10+,33-11+
• InChIKey: VPEUDQMIRBGCHL-INVBIMAJSA-N
• XLogP: 5.79
• TPSA: 175.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.09
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide?

The IUPAC name of N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide (CID 135446100) is N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide.

What is the SMILES notation for N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide?

The canonical SMILES for N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)C(Nc1cccc2ccccc12)C(=O)N/N=C/c1cc(Br)c(O)c(Br)c1O.

What is the InChIKey of N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide?

The InChIKey is VPEUDQMIRBGCHL-INVBIMAJSA-N. The full InChI is InChI=1S/C27H19Br4N5O6/c28-16-8-13(22(37)19(30)24(16)39)10-32-35-26(41)21(34-18-7-3-5-12-4-1-2-6-15(12)18)27(42)36-33-11-14-9-17(29)25(40)20(31)23(14)38/h1-11,21,34,37-40H,(H,35,41)(H,36,42)/b32-10+,33-11+.

What are the key properties of N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide?

N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide has a molecular weight of 829.09 g/mol, XLogP of 5.79, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanediamide is sourced from PubChem (CID 135446100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).