bis(1-[2-(azocan-1-yl)ethyl]guanidine); sulfuric acid

• ChemBase ID: 313102
• Molecular Formular: C20H46N8O4S
• Molecular Mass: 494.69544
• Monoisotopic Mass: 494.33627299
• SMILES: C1CN(CCCCC1)CCNC(=N)N.C1CN(CCCCC1)CCNC(=N)N.S(=O)(=O)(O)O
• Canonical SMILES: OS(=O)(=O)O.NC(=N)NCCN1CCCCCCC1.NC(=N)NCCN1CCCCCCC1
• InChI: InChI=1S/2C10H22N4.H2O4S/c2*11-10(12)13-6-9-14-7-4-2-1-3-5-8-14;1-5(2,3)4/h2*1-9H2,(H4,11,12,13);(H2,1,2,3,4)
• InChIKey: NBJGGHFXCGHTNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-[2-(azocan-1-yl)ethyl]guanidine); sulfuric acid
• IUPAC Traditional name: bis(guanethidine); sulfuric acid
• Synonyms: Sulfate; guanethidine sulfate

Database IDs

• CAS Number: 60-02-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.482514
• LogD (pH = 7.4): -2.7277596
• Log P: 0.79891837
• Molar Refractivity: 69.9965 cm^3
• Polarizability: 22.94415 Å^3
• Polar Surface Area: 65.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Sulfate; sulfate