• ChemBase ID: 91983
• Molecular Formular: C16H20Br2N6O4S
• Molecular Mass: 552.2408
• Monoisotopic Mass: 549.96334815
• SMILES: [O-]S(=O)(=O)[O-].N/C(=N\Cc1cccc(Br)c1)/[NH2+].N/C(=N\Cc1cccc(Br)c1)/[NH2+]
• Canonical SMILES: [O-]S(=O)(=O)[O-].Brc1cccc(c1)C/N=C(/[NH2+])\N.Brc1cccc(c1)C/N=C(/[NH2+])\N
• InChI: InChI=1S/2C8H10BrN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)
• InChIKey: XSQAXAFTHFSOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: 3-Bromobenzylguanidinium hemisulphate

Database IDs

• CAS Number: 90151-50-1
• MDL Number: MFCD08445449
• PubChem SID: 162078681
• PubChem CID: 2735535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.93525124
• LogD (pH = 7.4): -0.9240438
• Log P: 1.4800628
• Molar Refractivity: 63.8688 cm^3
• Polarizability: 20.127369 Å^3
• Polar Surface Area: 66.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant