2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium

C18H18N+ — CID 8829144

IUPAC2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium
SMILESCc1ccc(C)c(C[n+]2ccc3ccccc3c2)c1
InChIInChI=1S/C18H18N/c1-14-7-8-15(2)18(11-14)13-19-10-9-16-5-3-4-6-17(16)12-19/h3-12H,13H2,1-2H3/q+1
InChIKeyDHXVFVIRNJTMFU-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.79
Rot. Bonds2

About 2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium

2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium (PubChem CID 8829144) has the molecular formula C18H18N+ and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium
PubChem CID8829144
Molecular FormulaC18H18N+
Molecular Weight248.35 g/mol
Exact Mass248.14
IUPAC Name2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium
SMILESCc1ccc(C)c(C[n+]2ccc3ccccc3c2)c1
InChIInChI=1S/C18H18N/c1-14-7-8-15(2)18(11-14)13-19-10-9-16-5-3-4-6-17(16)12-19/h3-12H,13H2,1-2H3/q+1
InChIKeyDHXVFVIRNJTMFU-UHFFFAOYSA-N
XLogP3.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(2,5-dimethylphenyl)methyl]isoquinolin-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-[(2,5-dimethylphenyl)methyl]naphthalene
CID 101429734
2-benzylisoquinolin-2-ium bromide
CID 10968580
2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
2-ethylisoquinolin-2-ium;hydroiodide
CID 126960238
6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one
CID 8828917
1,4-dimethyl-2-[(E)-3-phenylprop-2-enyl]benzene
CID 11746215
6,7-dimethoxy-2-(naphthalen-1-ylmethyl)isoquinolin-2-ium chloride
CID 42998855
2-(2,5-dimethylphenyl)-1-naphthalen-2-ylethanamine
CID 63416579
N-[(2,5-dimethylphenyl)methyl]-N-methyl-1-phenylmethanamine
CID 10610052
2,6-dimethylnaphthalene;2-methylnaphthalene
CID 158480305
2-(fluoromethyl)-1,4-dimethylbenzene
CID 15724447
2-methylnaphthalene;1,2-xylene
CID 142041411

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium (CID 8829144) is 2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium is Cc1ccc(C)c(C[n+]2ccc3ccccc3c2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium?
The InChIKey is DHXVFVIRNJTMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N/c1-14-7-8-15(2)18(11-14)13-19-10-9-16-5-3-4-6-17(16)12-19/h3-12H,13H2,1-2H3/q+1.
What are the key properties of 2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium?
2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium has a molecular weight of 248.35 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl]isoquinolin-2-ium is sourced from PubChem (CID 8829144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).