6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride

C20H22ClNO3 — CID 52915379

IUPAC6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride
SMILESCOc1ccc(CC[n+]2ccc3cc(OC)c(OC)cc3c2)cc1.[Cl-]
InChIInChI=1S/C20H22NO3.ClH/c1-22-18-6-4-15(5-7-18)8-10-21-11-9-16-12-19(23-2)20(24-3)13-17(16)14-21;/h4-7,9,11-14H,8,10H2,1-3H3;1H/q+1;/p-1
InChIKeyCSGJKPLBPOYWMA-UHFFFAOYSA-M
MW359.85 g/mol
LogP0.40
Rot. Bonds6

About 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride

6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride (PubChem CID 52915379) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride
PubChem CID52915379
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride
SMILESCOc1ccc(CC[n+]2ccc3cc(OC)c(OC)cc3c2)cc1.[Cl-]
InChIInChI=1S/C20H22NO3.ClH/c1-22-18-6-4-15(5-7-18)8-10-21-11-9-16-12-19(23-2)20(24-3)13-17(16)14-21;/h4-7,9,11-14H,8,10H2,1-3H3;1H/q+1;/p-1
InChIKeyCSGJKPLBPOYWMA-UHFFFAOYSA-M
XLogP0.40
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-chlorophenyl)ethyl]-7-methoxyisoquinolin-2-ium-6-ol chloride
CID 52915382
2-[2-(2-chlorophenoxy)ethyl]-6,7-dimethoxyisoquinolin-2-ium chloride
CID 42998857
6-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
CID 102010457
1-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl]-4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]benzene
CID 172870969
2-(2-phenylethyl)isoquinolin-2-ium;hydrobromide
CID 126960218
1,5-dimethoxy-2,4-bis[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)benzene
CID 162855754
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-7,8-dimethoxyisoquinolin-2-ium
CID 102010459
1,2-dimethoxy-4-[2-[2-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 170457351
1,2,3-trimethoxy-5-[2-[3-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 171715581
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 737219
1-[4-[2-(3,5-dimethoxyphenyl)ethyl]phenoxy]-2,4-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]benzene
CID 172871453
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethyl]-2-propan-2-ylbenzene
CID 10358281

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride?
The IUPAC name of 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride (CID 52915379) is 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride.
What is the SMILES notation for 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride?
The canonical SMILES for 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride is COc1ccc(CC[n+]2ccc3cc(OC)c(OC)cc3c2)cc1.[Cl-].
What is the InChIKey of 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride?
The InChIKey is CSGJKPLBPOYWMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22NO3.ClH/c1-22-18-6-4-15(5-7-18)8-10-21-11-9-16-12-19(23-2)20(24-3)13-17(16)14-21;/h4-7,9,11-14H,8,10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride?
6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride has a molecular weight of 359.85 g/mol, XLogP of 0.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium chloride is sourced from PubChem (CID 52915379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).