1-{1,4-dioxaspiro[4.6]undecan-2-ylmethyl}guanidine hydroiodide

• ChemBase ID: 248617
• Molecular Formular: C11H22IN3O2
• Molecular Mass: 355.21575
• Monoisotopic Mass: 355.07567496
• SMILES: C12(OC(CO1)CNC(=N)N)CCCCCC2.I
• Canonical SMILES: NC(=N)NCC1COC2(O1)CCCCCC2.I
• InChI: InChI=1S/C11H21N3O2.HI/c12-10(13)14-7-9-8-15-11(16-9)5-3-1-2-4-6-11;/h9H,1-8H2,(H4,12,13,14);1H
• InChIKey: IOEINIDJEJAORL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,4-dioxaspiro[4.6]undecan-2-ylmethyl}guanidine hydroiodide
• IUPAC Traditional name: 1-{1,4-dioxaspiro[4.6]undecan-2-ylmethyl}guanidine hydroiodide
• Synonyms: 1-{1,4-dioxaspiro[4.6]undecan-2-ylmethyl}guanidine hydroiodide

Database IDs

• PubChem SID: 164304527
• PubChem CID: 71758541

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2935055
• LogD (pH = 7.4): -1.2905719
• Log P: 1.1219157
• Molar Refractivity: 71.4326 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): 1.194

Product Information

• Purity: 95%