4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide

C20H26INO3 — CID 52993803

IUPAC4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide
SMILESCOc1cc2c(cc1OC)[C@@H](Cc1ccc([O-])cc1)[N+](C)(C)CC2.I
InChIInChI=1S/C20H25NO3.HI/c1-21(2)10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22)8-6-14;/h5-8,12-13,18H,9-11H2,1-4H3;1H/t18-;/m1./s1
InChIKeyYINKCESSROTJJF-GMUIIQOCSA-N
MW455.34 g/mol
LogP3.31
Rot. Bonds4

About 4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide

4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide (PubChem CID 52993803) has the molecular formula C20H26INO3 and a molecular weight of 455.34 g/mol. Its IUPAC name is 4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide.

Molecular Properties

Compound Name4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide
PubChem CID52993803
Molecular FormulaC20H26INO3
Molecular Weight455.34 g/mol
Exact Mass455.10
IUPAC Name4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide
SMILESCOc1cc2c(cc1OC)[C@@H](Cc1ccc([O-])cc1)[N+](C)(C)CC2.I
InChIInChI=1S/C20H25NO3.HI/c1-21(2)10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22)8-6-14;/h5-8,12-13,18H,9-11H2,1-4H3;1H/t18-;/m1./s1
InChIKeyYINKCESSROTJJF-GMUIIQOCSA-N
XLogP3.31
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 126959826
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium;hydroiodide
CID 165428981
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 2752269
1-[[3-[5-[(6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]-2-methoxyphenyl]-4-methoxyphenyl]methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium diiodide
CID 2752268
6,7-dimethoxy-2,2-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium chloride
CID 44628910
6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 11995457
1-[(3,4-dimethoxyphenyl)methyl]-2-[10-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]decyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 18619
5-[[(5R)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]methyl]-2-methoxyphenol
CID 163008475
3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
CID 155886741
2-methoxy-5-[[(1S)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenol
CID 50917753
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595
1,13-bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]tridecane-3,4,10,11-tetrone
CID 175861655

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide?
The IUPAC name of 4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide (CID 52993803) is 4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide.
What is the SMILES notation for 4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide?
The canonical SMILES for 4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide is COc1cc2c(cc1OC)[C@@H](Cc1ccc([O-])cc1)[N+](C)(C)CC2.I.
What is the InChIKey of 4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide?
The InChIKey is YINKCESSROTJJF-GMUIIQOCSA-N. The full InChI is InChI=1S/C20H25NO3.HI/c1-21(2)10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22)8-6-14;/h5-8,12-13,18H,9-11H2,1-4H3;1H/t18-;/m1./s1.
What are the key properties of 4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide?
4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl]methyl]phenolate;hydroiodide is sourced from PubChem (CID 52993803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).