bis(1-cyclopropylguanidine); sulfuric acid

• ChemBase ID: 34266
• Molecular Formular: C8H20N6O4S
• Molecular Mass: 296.3472
• Monoisotopic Mass: 296.12667415
• SMILES: C(=N)(NC1CC1)N.OS(=O)(=O)O.C(=N)(NC1CC1)N
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NC1CC1.NC(=N)NC1CC1
• InChI: InChI=1S/2C4H9N3.H2O4S/c2*5-4(6)7-3-1-2-3;1-5(2,3)4/h2*3H,1-2H2,(H4,5,6,7);(H2,1,2,3,4)
• InChIKey: TWFCSULVULHFGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-cyclopropylguanidine); sulfuric acid
• IUPAC Traditional name: bis(1-cyclopropylguanidine); sulfuric acid
• Synonyms: N-Cyclopropylguanidine compound with sulfuric acid (2:1)

Database IDs

• MDL Number: MFCD12027041
• PubChem SID: 160997573
• PubChem CID: 46736940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9091158
• LogD (pH = 7.4): -2.9084785
• Log P: -0.49366507
• Molar Refractivity: 37.8446 cm^3
• Polarizability: 10.38061 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false