1-{1,4-dioxaspiro[4.4]nonan-2-ylmethyl}guanidine hydroiodide

• ChemBase ID: 247100
• Molecular Formular: C9H18IN3O2
• Molecular Mass: 327.16259
• Monoisotopic Mass: 327.04437483
• SMILES: C12(OC(CO1)CNC(=N)N)CCCC2.I
• Canonical SMILES: NC(=N)NCC1COC2(O1)CCCC2.I
• InChI: InChI=1S/C9H17N3O2.HI/c10-8(11)12-5-7-6-13-9(14-7)3-1-2-4-9;/h7H,1-6H2,(H4,10,11,12);1H
• InChIKey: WNZLEQXIVKJRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,4-dioxaspiro[4.4]nonan-2-ylmethyl}guanidine hydroiodide
• IUPAC Traditional name: 1-{1,4-dioxaspiro[4.4]nonan-2-ylmethyl}guanidine hydroiodide
• Synonyms: 1-{1,4-dioxaspiro[4.4]nonan-2-ylmethyl}guanidine hydroiodide

Database IDs

• PubChem SID: 164303010
• PubChem CID: 71758148

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1826506
• LogD (pH = 7.4): -2.1803215
• Log P: 0.2327784
• Molar Refractivity: 62.2306 cm^3
• Polarizability: 20.28 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.184

Product Information

• Purity: 95%