1-(4-aminobutyl)guanidine dihydrochloride

• ChemBase ID: 294012
• Molecular Formular: C5H16Cl2N4
• Molecular Mass: 203.11334
• Monoisotopic Mass: 202.07520189
• SMILES: C(=N)(NCCCCN)N.Cl.Cl
• Canonical SMILES: NCCCCNC(=N)N.Cl.Cl
• InChI: InChI=1S/C5H14N4.2ClH/c6-3-1-2-4-9-5(7)8;;/h1-4,6H2,(H4,7,8,9);2*1H
• InChIKey: KDQZVYBHNNRZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobutyl)guanidine dihydrochloride; N-(4-aminobutyl)guanidine dihydrochloride
• IUPAC Traditional name: agmatine dihydrochloride
• Synonyms: Agmatine dihydrochloride; 1-(4-AMinobutyl)guanidine dihydrochloride

Database IDs

• CAS Number: 334-18-9
• MDL Number: MFCD11053502
• PubChem SID: 180679543
• PubChem CID: 12358361

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -6.6034675
• LogD (pH = 7.4): -5.886967
• Log P: -1.1788911
• Molar Refractivity: 48.0932 cm^3
• Polarizability: 14.466821 Å^3
• Polar Surface Area: 87.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%