5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide

C18H21FIN — CID 10046333

IUPAC5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide
SMILESC[n+]1ccc2c(c1)CCCC2CCc1ccc(F)cc1.[I-]
InChIInChI=1S/C18H21FN.HI/c1-20-12-11-18-15(3-2-4-16(18)13-20)8-5-14-6-9-17(19)10-7-14;/h6-7,9-13,15H,2-5,8H2,1H3;1H/q+1;/p-1
InChIKeyZWLIQNSNGNQZNK-UHFFFAOYSA-M
MW397.28 g/mol
LogP0.71
Rot. Bonds3

About 5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide

5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide (PubChem CID 10046333) has the molecular formula C18H21FIN and a molecular weight of 397.28 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide
PubChem CID10046333
Molecular FormulaC18H21FIN
Molecular Weight397.28 g/mol
Exact Mass397.07
IUPAC Name5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide
SMILESC[n+]1ccc2c(c1)CCCC2CCc1ccc(F)cc1.[I-]
InChIInChI=1S/C18H21FN.HI/c1-20-12-11-18-15(3-2-4-16(18)13-20)8-5-14-6-9-17(19)10-7-14;/h6-7,9-13,15H,2-5,8H2,1H3;1H/q+1;/p-1
InChIKeyZWLIQNSNGNQZNK-UHFFFAOYSA-M
XLogP0.71
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide?
The IUPAC name of 5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide (CID 10046333) is 5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide.
What is the SMILES notation for 5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide?
The canonical SMILES for 5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide is C[n+]1ccc2c(c1)CCCC2CCc1ccc(F)cc1.[I-].
What is the InChIKey of 5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide?
The InChIKey is ZWLIQNSNGNQZNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21FN.HI/c1-20-12-11-18-15(3-2-4-16(18)13-20)8-5-14-6-9-17(19)10-7-14;/h6-7,9-13,15H,2-5,8H2,1H3;1H/q+1;/p-1.
What are the key properties of 5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide?
5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide has a molecular weight of 397.28 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)ethyl]-2-methyl-5,6,7,8-tetrahydroisoquinolin-2-ium iodide is sourced from PubChem (CID 10046333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).