6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C20H19BrNO4+ — CID 102010457

IUPAC6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCOc1cc(Br)c(CC[n+]2ccc3cc4c(cc3c2)OCO4)cc1OC
InChIInChI=1S/C20H19BrNO4/c1-23-17-8-14(16(21)10-18(17)24-2)4-6-22-5-3-13-7-19-20(26-12-25-19)9-15(13)11-22/h3,5,7-11H,4,6,12H2,1-2H3/q+1
InChIKeyKOZSHMMWEJLXHG-UHFFFAOYSA-N
MW417.28 g/mol
LogP3.88
Rot. Bonds5

About 6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 102010457) has the molecular formula C20H19BrNO4+ and a molecular weight of 417.28 g/mol. Its IUPAC name is 6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

Compound Name6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
PubChem CID102010457
Molecular FormulaC20H19BrNO4+
Molecular Weight417.28 g/mol
Exact Mass416.05
IUPAC Name6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
SMILESCOc1cc(Br)c(CC[n+]2ccc3cc4c(cc3c2)OCO4)cc1OC
InChIInChI=1S/C20H19BrNO4/c1-23-17-8-14(16(21)10-18(17)24-2)4-6-22-5-3-13-7-19-20(26-12-25-19)9-15(13)11-22/h3,5,7-11H,4,6,12H2,1-2H3/q+1
InChIKeyKOZSHMMWEJLXHG-UHFFFAOYSA-N
XLogP3.88
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 53.88
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

2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium
CID 102010459
6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride
CID 52915379
1-(1,3-benzodioxol-5-yl)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]methanimine
CID 14565945
2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]isoquinolin-2-ium-7-ol
CID 23947036
6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide
CID 50741825
6-oxido-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 11127048
6-ethyl-4-methoxy-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 27151
2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride
CID 52915382
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 1378416
17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol
CID 58033344
1-(2-bromo-4,5-dimethoxyphenyl)-N,N-dimethylmethanamine
CID 13212596
2,3-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium
CID 4501

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The IUPAC name of 6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 102010457) is 6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.
What is the SMILES notation for 6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The canonical SMILES for 6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is COc1cc(Br)c(CC[n+]2ccc3cc4c(cc3c2)OCO4)cc1OC.
What is the InChIKey of 6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
The InChIKey is KOZSHMMWEJLXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrNO4/c1-23-17-8-14(16(21)10-18(17)24-2)4-6-22-5-3-13-7-19-20(26-12-25-19)9-15(13)11-22/h3,5,7-11H,4,6,12H2,1-2H3/q+1.
What are the key properties of 6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?
6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 417.28 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 102010457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).