1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide

C22H28INO4 — CID 11995052

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESCOc1ccc(CCC2=[N+](C)CCc3cc(OC)c(OC)cc32)cc1OC.[I-]
InChIInChI=1S/C22H28NO4.HI/c1-23-11-10-16-13-21(26-4)22(27-5)14-17(16)18(23)8-6-15-7-9-19(24-2)20(12-15)25-3;/h7,9,12-14H,6,8,10-11H2,1-5H3;1H/q+1;/p-1
InChIKeyFZUMTZKIPZYTQF-UHFFFAOYSA-M
MW497.37 g/mol
LogP0.35
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide (PubChem CID 11995052) has the molecular formula C22H28INO4 and a molecular weight of 497.37 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
PubChem CID11995052
Molecular FormulaC22H28INO4
Molecular Weight497.37 g/mol
Exact Mass497.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
SMILESCOc1ccc(CCC2=[N+](C)CCc3cc(OC)c(OC)cc32)cc1OC.[I-]
InChIInChI=1S/C22H28NO4.HI/c1-23-11-10-16-13-21(26-4)22(27-5)14-17(16)18(23)8-6-15-7-9-19(24-2)20(12-15)25-3;/h7,9,12-14H,6,8,10-11H2,1-5H3;1H/q+1;/p-1
InChIKeyFZUMTZKIPZYTQF-UHFFFAOYSA-M
XLogP0.35
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.37
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2-methyl-6-phenylmethoxy-3,4-dihydroisoquinolin-2-ium iodide
CID 2752417
6,7-dimethoxy-2-methyl-1-(2-methylpropyl)-3,4-dihydroisoquinolin-2-ium iodide
CID 11995568
1-[2-(4-tert-butylphenyl)ethyl]-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium
CID 87620561
6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
CID 86633833
6-methyl-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
CID 172730001
2-[(3,4-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87621416
4-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-methoxyphenyl]-2-methoxyphenol
CID 172870617
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dihydroxyphenyl]benzene-1,4-diol
CID 172870659
4-[2-(3,4-dimethoxyphenyl)ethyl]-6-[5-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dihydroxyphenyl]benzene-1,3-diol
CID 172870583
4-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium diiodide
CID 46735421
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide (CID 11995052) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide is COc1ccc(CCC2=[N+](C)CCc3cc(OC)c(OC)cc32)cc1OC.[I-].
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
The InChIKey is FZUMTZKIPZYTQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H28NO4.HI/c1-23-11-10-16-13-21(26-4)22(27-5)14-17(16)18(23)8-6-15-7-9-19(24-2)20(12-15)25-3;/h7,9,12-14H,6,8,10-11H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide has a molecular weight of 497.37 g/mol, XLogP of 0.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide is sourced from PubChem (CID 11995052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).