bis(1-(2H-1,3-benzodioxol-5-ylmethyl)guanidine); sulfuric acid

• ChemBase ID: 55250
• Molecular Formular: C18H24N6O8S
• Molecular Mass: 484.48356
• Monoisotopic Mass: 484.13763276
• SMILES: C(=N)(NCc1cc2c(OCO2)cc1)N.OS(=O)(=O)O.C(=N)(NCc1cc2c(OCO2)cc1)N
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NCc1ccc2c(c1)OCO2.NC(=N)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/2C9H11N3O2.H2O4S/c2*10-9(11)12-4-6-1-2-7-8(3-6)14-5-13-7;1-5(2,3)4/h2*1-3H,4-5H2,(H4,10,11,12);(H2,1,2,3,4)
• InChIKey: QMXJIKQXUYRZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-(2H-1,3-benzodioxol-5-ylmethyl)guanidine); sulfuric acid
• IUPAC Traditional name: bis(1-(2H-1,3-benzodioxol-5-ylmethyl)guanidine); sulfuric acid
• Synonyms: N-(1,3-Benzodioxol-5-ylmethyl)guanidine compound with sulfuric acid (2:1)

Database IDs

• MDL Number: MFCD01746761
• PubChem SID: 162060013
• PubChem CID: 44193951

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0269494
• LogD (pH = 7.4): -2.0244198
• Log P: 0.38847697
• Molar Refractivity: 61.0129 cm^3
• Polarizability: 19.497839 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false