2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium

C31H28NO+ — CID 139256182

IUPAC2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium
SMILESCOc1cccc(CC[n+]2c(-c3ccccc3)c(-c3ccccc3)c3ccccc3c2C)c1
InChIInChI=1S/C31H28NO/c1-23-28-18-9-10-19-29(28)30(25-13-5-3-6-14-25)31(26-15-7-4-8-16-26)32(23)21-20-24-12-11-17-27(22-24)33-2/h3-19,22H,20-21H2,1-2H3/q+1
InChIKeyHLYJLYXXTCABSC-UHFFFAOYSA-N
MW430.57 g/mol
LogP7.02
Rot. Bonds6

About 2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium

2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium (PubChem CID 139256182) has the molecular formula C31H28NO+ and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium
PubChem CID139256182
Molecular FormulaC31H28NO+
Molecular Weight430.57 g/mol
Exact Mass430.22
IUPAC Name2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium
SMILESCOc1cccc(CC[n+]2c(-c3ccccc3)c(-c3ccccc3)c3ccccc3c2C)c1
InChIInChI=1S/C31H28NO/c1-23-28-18-9-10-19-29(28)30(25-13-5-3-6-14-25)31(26-15-7-4-8-16-26)32(23)21-20-24-12-11-17-27(22-24)33-2/h3-19,22H,20-21H2,1-2H3/q+1
InChIKeyHLYJLYXXTCABSC-UHFFFAOYSA-N
XLogP7.02
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-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

1-methoxy-3-propylbenzene
CID 14270128
1-methoxy-3-[(2-phenylphenyl)methyl]benzene
CID 150811208
3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide
CID 139256163
(3-methoxyphenyl)(113C)methanol
CID 11593446
3-methoxy-9-(4-methylphenyl)-10-phenylphenanthrene
CID 154708061
N-[(3-methoxyphenyl)methyl]-2-(4-phenylphenoxy)acetamide
CID 9495681
N,N-diethyl-2-(3-methoxyphenyl)ethanamine
CID 69380986
2-(3-methoxyphenyl)ethanamine;tetrabromoplumbane
CID 175411262
benzaldehyde;2-(3-methoxyphenyl)ethanamine
CID 89401887
magnesium;1-methoxy-3-propylbenzene;bromide
CID 14861069
ethane;1-ethyl-3-methoxybenzene;propylbenzene
CID 142554792
4-methoxy-2-[2-(3-methoxyphenyl)ethyl]-1-methylbenzene
CID 13300063

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium (CID 139256182) is 2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium is COc1cccc(CC[n+]2c(-c3ccccc3)c(-c3ccccc3)c3ccccc3c2C)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium?
The InChIKey is HLYJLYXXTCABSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28NO/c1-23-28-18-9-10-19-29(28)30(25-13-5-3-6-14-25)31(26-15-7-4-8-16-26)32(23)21-20-24-12-11-17-27(22-24)33-2/h3-19,22H,20-21H2,1-2H3/q+1.
What are the key properties of 2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium?
2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium has a molecular weight of 430.57 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium is sourced from PubChem (CID 139256182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).