(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({5-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]pentyl})amine dihydroiodide

• ChemBase ID: 200280
• Molecular Formular: C25H36I2N2O2
• Molecular Mass: 650.37448
• Monoisotopic Mass: 650.0866244
• SMILES: c12C(OCCc1cccc2)CNCCCCCNCC1c2c(CCO1)cccc2.I.I
• Canonical SMILES: C(CCNCC1OCCc2c1cccc2)CCNCC1OCCc2c1cccc2.I.I
• InChI: InChI=1S/C25H34N2O2.2HI/c1(6-14-26-18-24-22-10-4-2-8-20(22)12-16-28-24)7-15-27-19-25-23-11-5-3-9-21(23)13-17-29-25;;/h2-5,8-11,24-27H,1,6-7,12-19H2;2*1H
• InChIKey: DXMNJRMACDCXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({5-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]pentyl})amine dihydroiodide
• IUPAC Traditional name: (3,4-dihydro-1H-2-benzopyran-1-ylmethyl)({5-[(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)amino]pentyl})amine dihydroiodide

Database IDs

• PubChem SID: 164256190
• PubChem CID: 52993878

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3557637
• LogD (pH = 7.4): -0.3367436
• Log P: 4.0189157
• Molar Refractivity: 118.8006 cm^3
• Polarizability: 46.707214 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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