3,4,5,8-tetrahydroisoquinolin-2-ium

C9H12N+ — CID 173071870

IUPAC3,4,5,8-tetrahydroisoquinolin-2-ium
SMILESC1=CCC2=C(C=[NH+]CC2)C1
InChIInChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,7H,3-6H2/p+1
InChIKeyVDEPJPHLKQGINT-UHFFFAOYSA-O
MW134.20 g/mol
LogP0.19
Rot. Bonds

About 3,4,5,8-tetrahydroisoquinolin-2-ium

3,4,5,8-tetrahydroisoquinolin-2-ium (PubChem CID 173071870) has the molecular formula C9H12N+ and a molecular weight of 134.20 g/mol. Its IUPAC name is 3,4,5,8-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name3,4,5,8-tetrahydroisoquinolin-2-ium
PubChem CID173071870
Molecular FormulaC9H12N+
Molecular Weight134.20 g/mol
Exact Mass134.10
IUPAC Name3,4,5,8-tetrahydroisoquinolin-2-ium
SMILESC1=CCC2=C(C=[NH+]CC2)C1
InChIInChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,7H,3-6H2/p+1
InChIKeyVDEPJPHLKQGINT-UHFFFAOYSA-O
XLogP0.19
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,8-tetrahydroisoquinolin-2-ium?
The IUPAC name of 3,4,5,8-tetrahydroisoquinolin-2-ium (CID 173071870) is 3,4,5,8-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 3,4,5,8-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 3,4,5,8-tetrahydroisoquinolin-2-ium is C1=CCC2=C(C=[NH+]CC2)C1.
What is the InChIKey of 3,4,5,8-tetrahydroisoquinolin-2-ium?
The InChIKey is VDEPJPHLKQGINT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2,7H,3-6H2/p+1.
What are the key properties of 3,4,5,8-tetrahydroisoquinolin-2-ium?
3,4,5,8-tetrahydroisoquinolin-2-ium has a molecular weight of 134.20 g/mol, XLogP of 0.19, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,8-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 173071870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).