3,4-dihydroisoquinolin-2-ium

C9H10N+ — CID 4210355

IUPAC3,4-dihydroisoquinolin-2-ium
SMILESC1=[NH+]CCc2ccccc21
InChIInChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,7H,5-6H2/p+1
InChIKeyNKSZCPBUWGZONP-UHFFFAOYSA-O
MW132.19 g/mol
LogP-0.26
Rot. Bonds

About 3,4-dihydroisoquinolin-2-ium

3,4-dihydroisoquinolin-2-ium (PubChem CID 4210355) has the molecular formula C9H10N+ and a molecular weight of 132.19 g/mol. Its IUPAC name is 3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name3,4-dihydroisoquinolin-2-ium
PubChem CID4210355
Molecular FormulaC9H10N+
Molecular Weight132.19 g/mol
Exact Mass132.08
IUPAC Name3,4-dihydroisoquinolin-2-ium
SMILESC1=[NH+]CCc2ccccc21
InChIInChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,7H,5-6H2/p+1
InChIKeyNKSZCPBUWGZONP-UHFFFAOYSA-O
XLogP-0.26
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroisoquinolin-2-ium?
The IUPAC name of 3,4-dihydroisoquinolin-2-ium (CID 4210355) is 3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for 3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for 3,4-dihydroisoquinolin-2-ium is C1=[NH+]CCc2ccccc21.
What is the InChIKey of 3,4-dihydroisoquinolin-2-ium?
The InChIKey is NKSZCPBUWGZONP-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,7H,5-6H2/p+1.
What are the key properties of 3,4-dihydroisoquinolin-2-ium?
3,4-dihydroisoquinolin-2-ium has a molecular weight of 132.19 g/mol, XLogP of -0.26, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 4210355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).