3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium

C21H24NO4+ — CID 23296079

IUPAC3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium
SMILESCOc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)[n+]2C)cc1OC
InChIInChI=1S/C21H24NO4/c1-13-16-12-21(26-6)20(25-5)11-15(16)9-17(22(13)2)14-7-8-18(23-3)19(10-14)24-4/h7-12H,1-6H3/q+1
InChIKeySQWSKUOGBLOCND-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.67
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium

3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium (PubChem CID 23296079) has the molecular formula C21H24NO4+ and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium
PubChem CID23296079
Molecular FormulaC21H24NO4+
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium
SMILESCOc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)[n+]2C)cc1OC
InChIInChI=1S/C21H24NO4/c1-13-16-12-21(26-6)20(25-5)11-15(16)9-17(22(13)2)14-7-8-18(23-3)19(10-14)24-4/h7-12H,1-6H3/q+1
InChIKeySQWSKUOGBLOCND-UHFFFAOYSA-N
XLogP3.67
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]benzenecarboximidate
CID 134913406
1,2-dimethoxy-4-(4-methylphenyl)benzene;ethane
CID 142094347
2-(3,4-dimethoxyphenyl)naphthalene
CID 10890732
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-methyl-4-phenylisoquinoline
CID 11418585
8,9-dimethoxy-5-methylphenanthridin-5-ium
CID 3301517
[2-(3,4-dimethoxyphenyl)quinolin-4-yl] hydrogen carbonate
CID 70367689
4,5,10,11,16,17-hexakis(3,4-dimethoxyphenyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 101071642
4-(3,4-dimethoxyphenyl)-2-methoxy-6-(4-methylphenyl)pyrimidine
CID 2854304
6-(3,4-dimethoxyphenyl)naphthalen-1-ol
CID 56648124
2-(5-cyclopropyl-6,7-dimethoxynaphthalen-2-yl)-1,4-dimethylpyridin-1-ium
CID 123528332
2,3,6,7-tetramethoxy-1-methylnaphthalene
CID 163473055
6,7-dimethoxy-1-methyl-3-(4-methylphenyl)isoquinolin-2-ium chloride
CID 25164825

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium (CID 23296079) is 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium is COc1ccc(-c2cc3cc(OC)c(OC)cc3c(C)[n+]2C)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium?
The InChIKey is SQWSKUOGBLOCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO4/c1-13-16-12-21(26-6)20(25-5)11-15(16)9-17(22(13)2)14-7-8-18(23-3)19(10-14)24-4/h7-12H,1-6H3/q+1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium?
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium has a molecular weight of 354.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium is sourced from PubChem (CID 23296079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).