bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide

C45H56ClF4IN2O8 — CID 159463823

About bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide

bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide (PubChem CID 159463823) has the molecular formula C45H56ClF4IN2O8 and a molecular weight of 991.30 g/mol. Its IUPAC name is bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide.

Molecular Properties

• Compound Name: bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide
• PubChem CID: 159463823
• Molecular Formula: C45H56ClF4IN2O8
• Molecular Weight: 991.30 g/mol
• Exact Mass: 990.27
• IUPAC Name: bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide
• SMILES: C.Cl.I.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1
• InChI: InChI=1S/2C22H25F2NO4.CH4.ClH.HI/c2*23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;;;/h2*3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H4;2*1H
• InChIKey: LQZNARWLMUSOLZ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 141.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.30
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide?

The IUPAC name of bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide (CID 159463823) is bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide.

What is the SMILES notation for bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide?

The canonical SMILES for bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide is C.Cl.I.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1.OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1.

What is the InChIKey of bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide?

The InChIKey is LQZNARWLMUSOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H25F2NO4.CH4.ClH.HI/c2*23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22;;;/h2*3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2;1H4;2*1H.

What are the key properties of bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide?

bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide has a molecular weight of 991.30 g/mol, XLogP of 6.40, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-[[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]ethanol);methane;hydrochloride;hydroiodide is sourced from PubChem (CID 159463823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).