bis(1-(2-methoxyethyl)guanidine); sulfuric acid

• ChemBase ID: 34267
• Molecular Formular: C8H24N6O6S
• Molecular Mass: 332.37776
• Monoisotopic Mass: 332.14780352
• SMILES: C(=N)(NCCOC)N.OS(=O)(=O)O.C(=N)(NCCOC)N
• Canonical SMILES: OS(=O)(=O)O.COCCNC(=N)N.COCCNC(=N)N
• InChI: InChI=1S/2C4H11N3O.H2O4S/c2*1-8-3-2-7-4(5)6;1-5(2,3)4/h2*2-3H2,1H3,(H4,5,6,7);(H2,1,2,3,4)
• InChIKey: QHNIBXMWLLWKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-(2-methoxyethyl)guanidine); sulfuric acid
• IUPAC Traditional name: bis(1-(2-methoxyethyl)guanidine); sulfuric acid
• Synonyms: N-(2-Methoxyethyl)guanidine compound with sulfuric acid (2:1); bis(1-(2-methoxyethyl)guanidine); sulfuric acid

Database IDs

• MDL Number: MFCD12027042
• PubChem SID: 160997574
• PubChem CID: 46736941

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4216466
• LogD (pH = 7.4): -3.4202902
• Log P: -1.0062051
• Molar Refractivity: 41.6769 cm^3
• Polarizability: 11.826721 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -1.154

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%