1-{1,4-dioxaspiro[4.5]decan-2-ylmethyl}guanidine hydroiodide

• ChemBase ID: 248487
• Molecular Formular: C10H20IN3O2
• Molecular Mass: 341.18917
• Monoisotopic Mass: 341.0600249
• SMILES: C12(OC(CO1)CNC(=N)N)CCCCC2.I
• Canonical SMILES: NC(=N)NCC1COC2(O1)CCCCC2.I
• InChI: InChI=1S/C10H19N3O2.HI/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10;/h8H,1-7H2,(H4,11,12,13);1H
• InChIKey: UJFWFEOFSBQPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,4-dioxaspiro[4.5]decan-2-ylmethyl}guanidine hydroiodide
• IUPAC Traditional name: guanadrelum hydroiodide
• Synonyms: 1-{1,4-dioxaspiro[4.5]decan-2-ylmethyl}guanidine hydroiodide

Database IDs

• PubChem SID: 164304397
• PubChem CID: 71758509

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.738078
• LogD (pH = 7.4): -1.7354374
• Log P: 0.67734706
• Molar Refractivity: 66.8316 cm^3
• Polarizability: 22.110472 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%