1-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-1-methylpyrrolidin-1-ium iodide

• ChemBase ID: 80952
• Molecular Formular: C14H19ClINO2
• Molecular Mass: 395.66363
• Monoisotopic Mass: 395.01490453
• SMILES: [N+]1(Cc2cc(cc3c2OCOC3)Cl)(C)CCCC1.[I-]
• Canonical SMILES: Clc1cc(C[N+]2(C)CCCC2)c2c(c1)COCO2.[I-]
• InChI: InChI=1S/C14H19ClNO2.HI/c1-16(4-2-3-5-16)8-11-6-13(15)7-12-9-17-10-18-14(11)12;/h6-7H,2-5,8-10H2,1H3;1H/q+1;/p-1
• InChIKey: GUGLEWYHPQXOOL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-1-methylpyrrolidin-1-ium iodide
• IUPAC Traditional name: 1-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-1-methylpyrrolidin-1-ium iodide
• Synonyms: 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-1-methyltetrahydro-1H-pyrrolium iodide

Database IDs

• MDL Number: MFCD00107712
• PubChem SID: 162068071
• PubChem CID: 2776792

CALCULATED PROPERTIES

• Acid pKa: 17.800163
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5811704
• LogD (pH = 7.4): -1.5811704
• Log P: -1.5811704
• Molar Refractivity: 83.7309 cm^3
• Polarizability: 28.2876 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true