(E)-N'-hydroxy-2-[({4-[(E)-N'-hydroxycarbamimidoyl]phenyl}({2-[(Z)-N'-hydroxycarbamimidoyl]phenyl}methyl)amino)methyl]benzene-1-carboximidamide

• ChemBase ID: 298082
• Molecular Formular: C23H25N7O3
• Molecular Mass: 447.4897
• Monoisotopic Mass: 447.2018877
• SMILES: c1ccc(c(c1)CN(Cc1ccccc1/C(=N/O)/N)c1ccc(cc1)/C(=N\O)/N)/C(=N\O)/N
• Canonical SMILES: O/N=C(\c1ccc(cc1)N(Cc1ccccc1/C(=N/O)/N)Cc1ccccc1/C(=N\O)/N)/N
• InChI: InChI=1S/C23H25N7O3/c24-21(27-31)15-9-11-18(12-10-15)30(13-16-5-1-3-7-19(16)22(25)28-32)14-17-6-2-4-8-20(17)23(26)29-33/h1-12,31-33H,13-14H2,(H2,24,27)(H2,25,28)(H2,26,29)
• InChIKey: NZUMNESPIRKGDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-[({4-[(E)-N'-hydroxycarbamimidoyl]phenyl}({2-[(Z)-N'-hydroxycarbamimidoyl]phenyl}methyl)amino)methyl]benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-[({4-[(E)-N'-hydroxycarbamimidoyl]phenyl}({2-[(Z)-N'-hydroxycarbamimidoyl]phenyl}methyl)amino)methyl]benzene-1-carboximidamide
• Synonyms: 4-[Bis(2-amidoximobenzyl)amino]benzamidoxime; 4-[双(-甲胺肟苯甲基)氨]苄胺肟

Database IDs

• MDL Number: MFCD16660855
• PubChem SID: 180683613
• PubChem CID: 73995340

CALCULATED PROPERTIES

• Acid pKa: 9.183095
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 1.5320022
• LogD (pH = 7.4): 2.2546558
• Log P: 2.2820961
• Molar Refractivity: 128.7784 cm^3
• Polarizability: 47.48355 Å^3
• Polar Surface Area: 179.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%