1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-methylpiperazine-1,4-diium diiodide

• ChemBase ID: 226184
• Molecular Formular: C14H22I2N2O2
• Molecular Mass: 504.14562
• Monoisotopic Mass: 503.97707395
• SMILES: [NH+]1(CC2Oc3c(OC2)cccc3)CC[NH+](CC1)C.[I-].[I-]
• Canonical SMILES: C[NH+]1CC[NH+](CC1)CC1COc2c(O1)cccc2.[I-].[I-]
• InChI: InChI=1S/C14H20N2O2.2HI/c1-15-6-8-16(9-7-15)10-12-11-17-13-4-2-3-5-14(13)18-12;;/h2-5,12H,6-11H2,1H3;2*1H
• InChIKey: HEYCTCZFUXJBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-methylpiperazine-1,4-diium diiodide
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-methylpiperazine-1,4-diium diiodide

Database IDs

• PubChem SID: 164282094
• PubChem CID: 71692151

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0639342
• LogD (pH = 7.4): 0.7014072
• Log P: 1.4119095
• Molar Refractivity: 92.7886 cm^3
• Polarizability: 27.882597 Å^3
• Polar Surface Area: 27.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 I-
• Classification: Derivatives & analogs of Natural Compounds