bis(1-[3-(dimethylamino)propyl]guanidine); sulfuric acid

• ChemBase ID: 276519
• Molecular Formular: C12H34N8O4S
• Molecular Mass: 386.51456
• Monoisotopic Mass: 386.24237261
• SMILES: S(=O)(=O)(O)O.C(=N)(NCCCN(C)C)N.C(=N)(NCCCN(C)C)N
• Canonical SMILES: OS(=O)(=O)O.CN(CCCNC(=N)N)C.CN(CCCNC(=N)N)C
• InChI: InChI=1S/2C6H16N4.H2O4S/c2*1-10(2)5-3-4-9-6(7)8;1-5(2,3)4/h2*3-5H2,1-2H3,(H4,7,8,9);(H2,1,2,3,4)
• InChIKey: NEPNQYIFJIJTJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-[3-(dimethylamino)propyl]guanidine); sulfuric acid
• IUPAC Traditional name: bis(1-[3-(dimethylamino)propyl]guanidine); sulfuric acid
• Synonyms: bis(1-[3-(dimethylamino)propyl]guanidine); sulfuric acid

Database IDs

• MDL Number: MFCD19382211
• PubChem SID: 164332429
• PubChem CID: 54594223

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.4423714
• LogD (pH = 7.4): -4.80346
• Log P: -0.88062537
• Molar Refractivity: 53.5179 cm^3
• Polarizability: 16.306374 Å^3
• Polar Surface Area: 65.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.701

Product Information

• Purity: 95%