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'}

Analyze 2,4-dimethyl-4,4a-dihydroisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Azaphenalenyl
CID 12996720
5,5a-dihydro-4H-2-benzazepine
CID 18435514
6,7-Dimethyl-4a,5,8,8a-tetrahydroisoquinoline
CID 57614232
8,8a-Dihydroisoquinoline
CID 68024586
2-Methyl-4,4a-dihydroisoquinolin-2-ium
CID 68091391
3-Cyclohexa-1,5-dien-1-yl-3,4-dihydropyridine
CID 68306360
(4S)-1,4-dimethyl-4,4a-dihydroisoquinoline
CID 68330512
4,4a-Dihydroisoquinoline
CID 68360391
(8aR)-8a-iodo-5-methyl-4aH-isoquinoline
CID 71018074
4-Methyl-4a,5-dihydroisoquinoline
CID 88988452
6,7-Dimethyl-6,7-dihydroisoquinoline
CID 89167841
5-Methyl-4a,8a-dihydroisoquinoline
CID 89192315

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).