1-(3-carbamimidamidopropyl)guanidine

• ChemBase ID: 87207
• Molecular Formular: C5H14N6
• Molecular Mass: 158.20486
• Monoisotopic Mass: 158.12799448
• SMILES: N=C(NCCCNC(=N)N)N
• Canonical SMILES: NC(=N)NCCCNC(=N)N
• InChI: InChI=1S/C5H14N6/c6-4(7)10-2-1-3-11-5(8)9/h1-3H2,(H4,6,7,10)(H4,8,9,11)
• InChIKey: MSPDCJMYQNYOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-carbamimidamidopropyl)guanidine
• IUPAC Traditional name: 1-(3-carbamimidamidopropyl)guanidine
• Synonyms: N-(3-Guanidinopropyl)guanidine 98%

Database IDs

• CAS Number: 62476-84-0
• MDL Number: MFCD08445617
• PubChem SID: 162074323
• PubChem CID: 6453661

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -6.8609157
• LogD (pH = 7.4): -6.8588257
• Log P: -2.0300245
• Molar Refractivity: 64.1632 cm^3
• Polarizability: 15.984067 Å^3
• Polar Surface Area: 123.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false