1-({8-methyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine hydroiodide

• ChemBase ID: 248525
• Molecular Formular: C11H22IN3O2
• Molecular Mass: 355.21575
• Monoisotopic Mass: 355.07567496
• SMILES: C12(OC(CO1)CNC(=N)N)CCC(CC2)C.I
• Canonical SMILES: CC1CCC2(CC1)OCC(O2)CNC(=N)N.I
• InChI: InChI=1S/C11H21N3O2.HI/c1-8-2-4-11(5-3-8)15-7-9(16-11)6-14-10(12)13;/h8-9H,2-7H2,1H3,(H4,12,13,14);1H
• InChIKey: XSXWTWDSAHQXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({8-methyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine hydroiodide
• IUPAC Traditional name: 1-({8-methyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine hydroiodide
• Synonyms: 1-({8-methyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)guanidine hydroiodide

Database IDs

• PubChem SID: 164304435
• PubChem CID: 71758516

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4510535
• LogD (pH = 7.4): -1.4479893
• Log P: 0.96436614
• Molar Refractivity: 71.3802 cm^3
• Polarizability: 23.94308 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.154

Product Information

• Purity: 95%