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

• ChemBase ID: 198968
• Molecular Formular: C16H24INO3
• Molecular Mass: 405.27113
• Monoisotopic Mass: 405.08009163
• SMILES: C1(c2c(CCO1)cccc2)C(=O)OCCC[N+](C)(C)C.[I-]
• Canonical SMILES: O=C(C1OCCc2c1cccc2)OCCC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C16H24NO3.HI/c1-17(2,3)10-6-11-20-16(18)15-14-8-5-4-7-13(14)9-12-19-15;/h4-5,7-8,15H,6,9-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: JOKVPRXTDFMXOA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254878
• PubChem CID: 52993859

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3589876
• LogD (pH = 7.4): -2.3589876
• Log P: -2.3589876
• Molar Refractivity: 90.3318 cm^3
• Polarizability: 30.849026 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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