bis(4-(4-methoxyphenyl)piperazine-1-carboximidamide); sulfuric acid

• ChemBase ID: 235348
• Molecular Formular: C24H38N8O6S
• Molecular Mass: 566.67352
• Monoisotopic Mass: 566.26350198
• SMILES: S(=O)(=O)(O)O.C(=N)(N1CCN(c2ccc(cc2)OC)CC1)N.C(=N)(N1CCN(c2ccc(cc2)OC)CC1)N
• Canonical SMILES: OS(=O)(=O)O.COc1ccc(cc1)N1CCN(CC1)C(=N)N.COc1ccc(cc1)N1CCN(CC1)C(=N)N
• InChI: InChI=1S/2C12H18N4O.H2O4S/c2*1-17-11-4-2-10(3-5-11)15-6-8-16(9-7-15)12(13)14;1-5(2,3)4/h2*2-5H,6-9H2,1H3,(H3,13,14);(H2,1,2,3,4)
• InChIKey: KHIFXNDSBFWOIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-(4-methoxyphenyl)piperazine-1-carboximidamide); sulfuric acid
• IUPAC Traditional name: bis(4-(4-methoxyphenyl)piperazine-1-carboximidamide); sulfuric acid
• Synonyms: bis(4-(4-methoxyphenyl)piperazine-1-carboximidamide); sulfuric acid

Database IDs

• MDL Number: MFCD22056406
• PubChem SID: 164291258
• PubChem CID: 71755493

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5330967
• LogD (pH = 7.4): -1.5294197
• Log P: 0.88331497
• Molar Refractivity: 78.9399 cm^3
• Polarizability: 25.463787 Å^3
• Polar Surface Area: 65.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 0.977

Product Information

• Purity: 95%