2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium

C21H23BrNO4+ — CID 102010459

IUPAC2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium
SMILESCOc1cc(Br)c(CC[n+]2ccc3ccc(OC)c(OC)c3c2)cc1OC
InChIInChI=1S/C21H23BrNO4/c1-24-18-6-5-14-7-9-23(13-16(14)21(18)27-4)10-8-15-11-19(25-2)20(26-3)12-17(15)22/h5-7,9,11-13H,8,10H2,1-4H3/q+1
InChIKeyPEHMNCURXLZTRE-UHFFFAOYSA-N
MW433.32 g/mol
LogP4.17
Rot. Bonds7

About 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium

2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium (PubChem CID 102010459) has the molecular formula C21H23BrNO4+ and a molecular weight of 433.32 g/mol. Its IUPAC name is 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium.

Molecular Properties

Compound Name2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium
PubChem CID102010459
Molecular FormulaC21H23BrNO4+
Molecular Weight433.32 g/mol
Exact Mass432.08
IUPAC Name2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium
SMILESCOc1cc(Br)c(CC[n+]2ccc3ccc(OC)c(OC)c3c2)cc1OC
InChIInChI=1S/C21H23BrNO4/c1-24-18-6-5-14-7-9-23(13-16(14)21(18)27-4)10-8-15-11-19(25-2)20(26-3)12-17(15)22/h5-7,9,11-13H,8,10H2,1-4H3/q+1
InChIKeyPEHMNCURXLZTRE-UHFFFAOYSA-N
XLogP4.17
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.32
LogP ≤ 54.17
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

6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 102010457
7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium formate
CID 52916704
6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride
CID 52915379
1-bromo-4,5-dimethoxy-2-[(4-methylphenyl)methyl]benzene
CID 10495980
1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide
CID 53344106
4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1-[4-[4-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]butyl]pyridin-1-ium
CID 89327952
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79759188
1-bromo-3,4-dimethoxy-2-methylsulfanylbenzene
CID 15692127
1-(2-bromo-4,5-dimethoxyphenyl)-N,N-dimethylmethanamine
CID 13212596
1-bromo-4,5-dimethoxy-2-(2-methylpropyl)benzene
CID 138723532
2-(2-bromo-4-ethoxy-5-methoxyphenyl)ethanamine
CID 170868746
2,3,4-trimethoxyaniline
CID 15455622

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium?
The IUPAC name of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium (CID 102010459) is 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium.
What is the SMILES notation for 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium?
The canonical SMILES for 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium is COc1cc(Br)c(CC[n+]2ccc3ccc(OC)c(OC)c3c2)cc1OC.
What is the InChIKey of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium?
The InChIKey is PEHMNCURXLZTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrNO4/c1-24-18-6-5-14-7-9-23(13-16(14)21(18)27-4)10-8-15-11-19(25-2)20(26-3)12-17(15)22/h5-7,9,11-13H,8,10H2,1-4H3/q+1.
What are the key properties of 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium?
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium has a molecular weight of 433.32 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium is sourced from PubChem (CID 102010459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).