4-[2-(dimethylamino)ethyl]piperazine-1-carboximidamide hydroiodide

• ChemBase ID: 101794
• Molecular Formular: C9H22IN5
• Molecular Mass: 327.20895
• Monoisotopic Mass: 327.09199373
• SMILES: C(=N)(N1CCN(CC1)CCN(C)C)N.I
• Canonical SMILES: CN(CCN1CCN(CC1)C(=N)N)C.I
• InChI: InChI=1S/C9H21N5.HI/c1-12(2)3-4-13-5-7-14(8-6-13)9(10)11;/h3-8H2,1-2H3,(H3,10,11);1H
• InChIKey: TYSODYKPICMFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(dimethylamino)ethyl]piperazine-1-carboximidamide hydroiodide
• IUPAC Traditional name: 4-[2-(dimethylamino)ethyl]piperazine-1-carboximidamide hydroiodide
• Synonyms: 4-[2-(dimethylamino)ethyl]piperazine-1-carboximidamide hydroiodide

Database IDs

• CAS Number: 849777-24-8
• MDL Number: MFCD07368559
• PubChem SID: 162087633
• PubChem CID: 18525923

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.465194
• LogD (pH = 7.4): -4.8834553
• Log P: -0.83148944
• Molar Refractivity: 69.9973 cm^3
• Polarizability: 22.629196 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%