2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium

C11H14N+ — CID 138494182

IUPAC2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium
SMILESCC1C=[N+](C)C=C2C=CC=CC21
InChIInChI=1S/C11H14N/c1-9-7-12(2)8-10-5-3-4-6-11(9)10/h3-9,11H,1-2H3/q+1
InChIKeyBFGCZEMGHAJPCP-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.98
Rot. Bonds

About 2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium

2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium (PubChem CID 138494182) has the molecular formula C11H14N+ and a molecular weight of 160.24 g/mol. Its IUPAC name is 2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Name2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium
PubChem CID138494182
Molecular FormulaC11H14N+
Molecular Weight160.24 g/mol
Exact Mass160.11
IUPAC Name2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium
SMILESCC1C=[N+](C)C=C2C=CC=CC21
InChIInChI=1S/C11H14N/c1-9-7-12(2)8-10-5-3-4-6-11(9)10/h3-9,11H,1-2H3/q+1
InChIKeyBFGCZEMGHAJPCP-UHFFFAOYSA-N
XLogP1.98
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium?
The IUPAC name of 2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium (CID 138494182) is 2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium.
What is the SMILES notation for 2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium?
The canonical SMILES for 2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium is CC1C=[N+](C)C=C2C=CC=CC21.
What is the InChIKey of 2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium?
The InChIKey is BFGCZEMGHAJPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N/c1-9-7-12(2)8-10-5-3-4-6-11(9)10/h3-9,11H,1-2H3/q+1.
What are the key properties of 2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium?
2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium has a molecular weight of 160.24 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium is sourced from PubChem (CID 138494182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).