2-(4-methylphenoxy)isoquinolin-2-ium

C16H14NO+ — CID 139740568

IUPAC2-(4-methylphenoxy)isoquinolin-2-ium
SMILESCc1ccc(O[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C16H14NO/c1-13-6-8-16(9-7-13)18-17-11-10-14-4-2-3-5-15(14)12-17/h2-12H,1H3/q+1
InChIKeyWEUJVGJBIPZLCU-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.28
Rot. Bonds2

About 2-(4-methylphenoxy)isoquinolin-2-ium

2-(4-methylphenoxy)isoquinolin-2-ium (PubChem CID 139740568) has the molecular formula C16H14NO+ and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(4-methylphenoxy)isoquinolin-2-ium.

Molecular Properties

Compound Name2-(4-methylphenoxy)isoquinolin-2-ium
PubChem CID139740568
Molecular FormulaC16H14NO+
Molecular Weight236.29 g/mol
Exact Mass236.11
IUPAC Name2-(4-methylphenoxy)isoquinolin-2-ium
SMILESCc1ccc(O[n+]2ccc3ccccc3c2)cc1
InChIInChI=1S/C16H14NO/c1-13-6-8-16(9-7-13)18-17-11-10-14-4-2-3-5-15(14)12-17/h2-12H,1H3/q+1
InChIKeyWEUJVGJBIPZLCU-UHFFFAOYSA-N
XLogP3.28
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenoxy)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-phenoxyisoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739261
2-(4-bromophenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740184
2-(2,5-dimethylphenoxy)isoquinolin-2-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740474
2-butoxyisoquinolin-2-ium
CID 139739661
2-(2,5-dimethylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739776
2-methoxy-6-methylnaphthalene;2-methylnaphthalene
CID 161453855
2-(4-decylphenoxy)isoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738985
2,6-dimethylnaphthalene;2-methylnaphthalene
CID 158480305
pentacene;toluene
CID 160618494
methoxymethane;1-methoxy-4-[(4-methylphenyl)methyl]benzene;naphthalene
CID 90734985
1-(113C)methoxy-4-methylbenzene
CID 166176950
2-methylnaphthalene chloride
CID 21193556

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)isoquinolin-2-ium?
The IUPAC name of 2-(4-methylphenoxy)isoquinolin-2-ium (CID 139740568) is 2-(4-methylphenoxy)isoquinolin-2-ium.
What is the SMILES notation for 2-(4-methylphenoxy)isoquinolin-2-ium?
The canonical SMILES for 2-(4-methylphenoxy)isoquinolin-2-ium is Cc1ccc(O[n+]2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)isoquinolin-2-ium?
The InChIKey is WEUJVGJBIPZLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14NO/c1-13-6-8-16(9-7-13)18-17-11-10-14-4-2-3-5-15(14)12-17/h2-12H,1H3/q+1.
What are the key properties of 2-(4-methylphenoxy)isoquinolin-2-ium?
2-(4-methylphenoxy)isoquinolin-2-ium has a molecular weight of 236.29 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)isoquinolin-2-ium is sourced from PubChem (CID 139740568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).