7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate

C21H23NO4 — CID 52916704

IUPAC7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate
SMILESCOc1ccc2cc[n+](CCc3ccccc3C)cc2c1OC.O=C[O-]
InChIInChI=1S/C20H22NO2.CH2O2/c1-15-6-4-5-7-16(15)10-12-21-13-11-17-8-9-19(22-2)20(23-3)18(17)14-21;2-1-3/h4-9,11,13-14H,10,12H2,1-3H3;1H,(H,2,3)/q+1;/p-1
InChIKeyJKZUKPVJIHCOTM-UHFFFAOYSA-M
MW353.42 g/mol
LogP2.06
Rot. Bonds5

About 7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate

7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate (PubChem CID 52916704) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate.

Molecular Properties

Compound Name7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate
PubChem CID52916704
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate
SMILESCOc1ccc2cc[n+](CCc3ccccc3C)cc2c1OC.O=C[O-]
InChIInChI=1S/C20H22NO2.CH2O2/c1-15-6-4-5-7-16(15)10-12-21-13-11-17-8-9-19(22-2)20(23-3)18(17)14-21;2-1-3/h4-9,11,13-14H,10,12H2,1-3H3;1H,(H,2,3)/q+1;/p-1
InChIKeyJKZUKPVJIHCOTM-UHFFFAOYSA-M
XLogP2.06
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate 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-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium
CID 102010459
(1-methoxynaphthalen-2-yl) formate
CID 19815208
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
N,2-dimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]benzamide
CID 18113258
3-(2-methylphenyl)propanal
CID 15191870
N-methyl-N-[2-(2-methylphenyl)ethyl]-2-oxoacetamide
CID 115166755
2-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23815951
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
3-(2,3-dimethoxy-6-methylphenyl)propanal
CID 117297640
3-(3,4-dimethoxy-2-methylphenyl)propanal
CID 117297630
1-(3-fluoro-4-methoxyphenyl)-3-(2-methylphenyl)propan-1-one
CID 91755550
propanal;1,2,3-trimethoxybenzene
CID 174975216

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate?
The IUPAC name of 7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate (CID 52916704) is 7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate.
What is the SMILES notation for 7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate?
The canonical SMILES for 7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate is COc1ccc2cc[n+](CCc3ccccc3C)cc2c1OC.O=C[O-].
What is the InChIKey of 7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate?
The InChIKey is JKZUKPVJIHCOTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22NO2.CH2O2/c1-15-6-4-5-7-16(15)10-12-21-13-11-17-8-9-19(22-2)20(23-3)18(17)14-21;2-1-3/h4-9,11,13-14H,10,12H2,1-3H3;1H,(H,2,3)/q+1;/p-1.
What are the key properties of 7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate?
7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate has a molecular weight of 353.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate is sourced from PubChem (CID 52916704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).