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

C19H19FNO2+ — CID 66885549

IUPAC3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol
SMILESC[n+]1cc(-c2cccc(F)c2)c2ccc(OCCCO)cc2c1
InChIInChI=1S/C19H19FNO2/c1-21-12-15-11-17(23-9-3-8-22)6-7-18(15)19(13-21)14-4-2-5-16(20)10-14/h2,4-7,10-13,22H,3,8-9H2,1H3/q+1
InChIKeyHTHDXOAJZZTBNB-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.23
Rot. Bonds5

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

3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol (PubChem CID 66885549) has the molecular formula C19H19FNO2+ and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol
PubChem CID66885549
Molecular FormulaC19H19FNO2+
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Name3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol
SMILESC[n+]1cc(-c2cccc(F)c2)c2ccc(OCCCO)cc2c1
InChIInChI=1S/C19H19FNO2/c1-21-12-15-11-17(23-9-3-8-22)6-7-18(15)19(13-21)14-4-2-5-16(20)10-14/h2,4-7,10-13,22H,3,8-9H2,1H3/q+1
InChIKeyHTHDXOAJZZTBNB-UHFFFAOYSA-N
XLogP3.23
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
The IUPAC name of 3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol (CID 66885549) is 3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol is C[n+]1cc(-c2cccc(F)c2)c2ccc(OCCCO)cc2c1.
What is the InChIKey of 3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
The InChIKey is HTHDXOAJZZTBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FNO2/c1-21-12-15-11-17(23-9-3-8-22)6-7-18(15)19(13-21)14-4-2-5-16(20)10-14/h2,4-7,10-13,22H,3,8-9H2,1H3/q+1.
What are the key properties of 3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol?
3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol has a molecular weight of 312.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluorophenyl)-2-methylisoquinolin-2-ium-7-yl]oxypropan-1-ol is sourced from PubChem (CID 66885549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).