[2-(3,4-dihydro-1H-2-benzopyran-1-carbonyloxy)ethyl]trimethylazanium iodide

• ChemBase ID: 201145
• Molecular Formular: C15H22INO3
• Molecular Mass: 391.24455
• Monoisotopic Mass: 391.06444157
• SMILES: C1(c2c(CCO1)cccc2)C(=O)OCC[N+](C)(C)C.[I-]
• Canonical SMILES: O=C(C1OCCc2c1cccc2)OCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C15H22NO3.HI/c1-16(2,3)9-11-19-15(17)14-13-7-5-4-6-12(13)8-10-18-14;/h4-7,14H,8-11H2,1-3H3;1H/q+1;/p-1
• InChIKey: DSURAOMXABAONF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dihydro-1H-2-benzopyran-1-carbonyloxy)ethyl]trimethylazanium iodide
• IUPAC Traditional name: [2-(3,4-dihydro-1H-2-benzopyran-1-carbonyloxy)ethyl]trimethylazanium iodide

Database IDs

• PubChem SID: 164257055
• PubChem CID: 52993894

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.4189475
• LogD (pH = 7.4): -2.4189475
• Log P: -2.4189475
• Molar Refractivity: 85.4664 cm^3
• Polarizability: 29.008848 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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