1,2,3,4-tetrahydroisoquinolin-2-ium

C9H12N+ — CID 7057981

IUPAC1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESc1ccc2c(c1)CC[NH2+]C2
InChIInChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2/p+1
InChIKeyUWYZHKAOTLEWKK-UHFFFAOYSA-O
MW134.20 g/mol
LogP0.31
Rot. Bonds

About 1,2,3,4-tetrahydroisoquinolin-2-ium

1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 7057981) has the molecular formula C9H12N+ and a molecular weight of 134.20 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID7057981
Molecular FormulaC9H12N+
Molecular Weight134.20 g/mol
Exact Mass134.10
IUPAC Name1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESc1ccc2c(c1)CC[NH2+]C2
InChIInChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2/p+1
InChIKeyUWYZHKAOTLEWKK-UHFFFAOYSA-O
XLogP0.31
TPSA16.61 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 ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

1,2,3,4-Tetrahydroisoquinoline
CID 7046
1-Benzyl-1,2,3,4-Tetrahydroisoquinoline
CID 98468
Debrisoquine
CID 2966
N-Benzylphenethylamine
CID 65055
1-Benzylpiperazine
CID 75994
N-ethyl-1-phenylcyclohexanamine
CID 16622
Dibenzylamine
CID 7656
2-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 15362
N-Ethylbenzylamine
CID 84352
1,2,3,6-Tetrahydro-4-phenylpyridine
CID 82553
Isoindoline
CID 422478
1-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 92214

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-2-ium (CID 7057981) is 1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-2-ium is c1ccc2c(c1)CC[NH2+]C2.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is UWYZHKAOTLEWKK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2/p+1.
What are the key properties of 1,2,3,4-tetrahydroisoquinolin-2-ium?
1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 134.20 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 7057981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).