3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol

C20H20F2NO3+ — CID 66883919

IUPAC3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol
SMILESC[n+]1cc(-c2ccc(OC(F)F)cc2)c2ccc(OCCCO)cc2c1
InChIInChI=1S/C20H20F2NO3/c1-23-12-15-11-17(25-10-2-9-24)7-8-18(15)19(13-23)14-3-5-16(6-4-14)26-20(21)22/h3-8,11-13,20,24H,2,9-10H2,1H3/q+1
InChIKeyWSEIZZQFLGNFBF-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.69
Rot. Bonds7

About 3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol

3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol (PubChem CID 66883919) has the molecular formula C20H20F2NO3+ and a molecular weight of 360.38 g/mol. Its IUPAC name is 3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol
PubChem CID66883919
Molecular FormulaC20H20F2NO3+
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol
SMILESC[n+]1cc(-c2ccc(OC(F)F)cc2)c2ccc(OCCCO)cc2c1
InChIInChI=1S/C20H20F2NO3/c1-23-12-15-11-17(25-10-2-9-24)7-8-18(15)19(13-23)14-3-5-16(6-4-14)26-20(21)22/h3-8,11-13,20,24H,2,9-10H2,1H3/q+1
InChIKeyWSEIZZQFLGNFBF-UHFFFAOYSA-N
XLogP3.69
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
The IUPAC name of 3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol (CID 66883919) is 3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol is C[n+]1cc(-c2ccc(OC(F)F)cc2)c2ccc(OCCCO)cc2c1.
What is the InChIKey of 3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
The InChIKey is WSEIZZQFLGNFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2NO3/c1-23-12-15-11-17(25-10-2-9-24)7-8-18(15)19(13-23)14-3-5-16(6-4-14)26-20(21)22/h3-8,11-13,20,24H,2,9-10H2,1H3/q+1.
What are the key properties of 3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol has a molecular weight of 360.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(difluoromethoxy)phenyl]-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol is sourced from PubChem (CID 66883919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).