1-(2-carbamimidamidoethyl)guanidine

• ChemBase ID: 87206
• Molecular Formular: C4H12N6
• Molecular Mass: 144.17828
• Monoisotopic Mass: 144.11234441
• SMILES: N=C(NCCNC(=N)N)N
• Canonical SMILES: NC(=N)NCCNC(=N)N
• InChI: InChI=1S/C4H12N6/c5-3(6)9-1-2-10-4(7)8/h1-2H2,(H4,5,6,9)(H4,7,8,10)
• InChIKey: MRXYVMXWTBRRSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-carbamimidamidoethyl)guanidine
• IUPAC Traditional name: 1-(2-carbamimidamidoethyl)guanidine
• Synonyms: N-(2-Guanidinoethyl)guanidine 98%

Database IDs

• CAS Number: 44956-51-6
• MDL Number: MFCD08445616
• PubChem SID: 162074322
• PubChem CID: 25831

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -6.9208717
• LogD (pH = 7.4): -6.918535
• Log P: -2.0899842
• Molar Refractivity: 59.2978 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 123.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false