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

C9H12ClN — CID 26459

IUPAC1,2,3,4-tetrahydroisoquinolin-2-ium chloride
SMILES[Cl-].c1ccc2c(c1)CC[NH2+]C2
InChIInChI=1S/C9H11N.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,10H,5-7H2;1H
InChIKeyMGFREDWKELGWML-UHFFFAOYSA-N
MW169.66 g/mol
LogP-2.69
Rot. Bonds

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

1,2,3,4-tetrahydroisoquinolin-2-ium chloride (PubChem CID 26459) has the molecular formula C9H12ClN and a molecular weight of 169.66 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name1,2,3,4-tetrahydroisoquinolin-2-ium chloride
PubChem CID26459
Molecular FormulaC9H12ClN
Molecular Weight169.66 g/mol
Exact Mass169.07
IUPAC Name1,2,3,4-tetrahydroisoquinolin-2-ium chloride
SMILES[Cl-].c1ccc2c(c1)CC[NH2+]C2
InChIInChI=1S/C9H11N.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,10H,5-7H2;1H
InChIKeyMGFREDWKELGWML-UHFFFAOYSA-N
XLogP-2.69
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.66
LogP ≤ 5-2.69
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
2-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 15362
N-Ethylbenzylamine
CID 84352
4-Phenyl-1,2,3,6-tetrahydropyridine hydrochloride
CID 2723860
1-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 92214
3-Methyl-1,2,3,4-tetrahydroisoquinoline
CID 568974
N-Propylbenzylamine
CID 74850
Benzyl(2-phenylethyl)amine hydrochloride
CID 201099

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-2-ium chloride?
The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-2-ium chloride (CID 26459) is 1,2,3,4-tetrahydroisoquinolin-2-ium chloride.
What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-2-ium chloride?
The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-2-ium chloride is [Cl-].c1ccc2c(c1)CC[NH2+]C2.
What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-2-ium chloride?
The InChIKey is MGFREDWKELGWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.ClH/c1-2-4-9-7-10-6-5-8(9)3-1;/h1-4,10H,5-7H2;1H.
What are the key properties of 1,2,3,4-tetrahydroisoquinolin-2-ium chloride?
1,2,3,4-tetrahydroisoquinolin-2-ium chloride has a molecular weight of 169.66 g/mol, XLogP of -2.69, 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 chloride is sourced from PubChem (CID 26459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).