(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({7-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]heptyl})amine dihydroiodide

• ChemBase ID: 199301
• Molecular Formular: C27H40I2N2O2
• Molecular Mass: 678.42764
• Monoisotopic Mass: 678.11792453
• SMILES: c12C(OCCc1cccc2)CNCCCCCCCNCC1c2c(CCO1)cccc2.I.I
• Canonical SMILES: C(CCCNCC1OCCc2c1cccc2)CCCNCC1OCCc2c1cccc2.I.I
• InChI: InChI=1S/C27H38N2O2.2HI/c1(2-8-16-28-20-26-24-12-6-4-10-22(24)14-18-30-26)3-9-17-29-21-27-25-13-7-5-11-23(25)15-19-31-27;;/h4-7,10-13,26-29H,1-3,8-9,14-21H2;2*1H
• InChIKey: JQLUEJYQBBEHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({7-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]heptyl})amine dihydroiodide
• IUPAC Traditional name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({7-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]heptyl})amine dihydroiodide

Database IDs

• PubChem SID: 164255211
• PubChem CID: 52993867

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4666681
• LogD (pH = 7.4): 0.55218416
• Log P: 4.908053
• Molar Refractivity: 128.0026 cm^3
• Polarizability: 50.398655 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 HI
• Classification: Rare Derivatives of Natural Compounds