bis(4-benzylpiperidine-1-carboximidamide); sulfuric acid

• ChemBase ID: 275074
• Molecular Formular: C26H40N6O4S
• Molecular Mass: 532.6986
• Monoisotopic Mass: 532.28317479
• SMILES: S(=O)(=O)(O)O.C(=N)(N1CCC(Cc2ccccc2)CC1)N.C(=N)(N1CCC(Cc2ccccc2)CC1)N
• Canonical SMILES: OS(=O)(=O)O.NC(=N)N1CCC(CC1)Cc1ccccc1.NC(=N)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/2C13H19N3.H2O4S/c2*14-13(15)16-8-6-12(7-9-16)10-11-4-2-1-3-5-11;1-5(2,3)4/h2*1-5,12H,6-10H2,(H3,14,15);(H2,1,2,3,4)
• InChIKey: RLRRQNSHDAKBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01701242
• PubChem SID: 164330984
• PubChem CID: 3042126

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39694095
• LogD (pH = 7.4): -0.39586642
• Log P: 2.0185044
• Molar Refractivity: 77.3147 cm^3
• Polarizability: 25.421175 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%