bis(1-(3-methoxypropyl)guanidine); sulfuric acid

• ChemBase ID: 276301
• Molecular Formular: C10H28N6O6S
• Molecular Mass: 360.43092
• Monoisotopic Mass: 360.17910365
• SMILES: S(=O)(=O)(O)O.C(=N)(NCCCOC)N.C(=N)(NCCCOC)N
• Canonical SMILES: OS(=O)(=O)O.COCCCNC(=N)N.COCCCNC(=N)N
• InChI: InChI=1S/2C5H13N3O.H2O4S/c2*1-9-4-2-3-8-5(6)7;1-5(2,3)4/h2*2-4H2,1H3,(H4,6,7,8);(H2,1,2,3,4)
• InChIKey: XJBGOCSSABDUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-(3-methoxypropyl)guanidine); sulfuric acid
• IUPAC Traditional name: bis(1-(3-methoxypropyl)guanidine); sulfuric acid
• Synonyms: bis(1-(3-methoxypropyl)guanidine); sulfuric acid

Database IDs

• MDL Number: MFCD19382127
• PubChem SID: 164332211
• PubChem CID: 54594118

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3616939
• LogD (pH = 7.4): -3.3608646
• Log P: -0.9462454
• Molar Refractivity: 46.5423 cm^3
• Polarizability: 13.655538 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -0.877

Product Information

• Purity: 95%