2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide

C19H26INO2 — CID 44727251

IUPAC2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide
SMILESCOc1cc2c(cc1OC)C1C3CC=CCC3C[N+]1(C)CC2.[I-]
InChIInChI=1S/C19H26NO2.HI/c1-20-9-8-13-10-17(21-2)18(22-3)11-16(13)19(20)15-7-5-4-6-14(15)12-20;/h4-5,10-11,14-15,19H,6-9,12H2,1-3H3;1H/q+1;/p-1
InChIKeyCDJPXSLQCWJCRI-UHFFFAOYSA-M
MW427.33 g/mol
LogP0.35
Rot. Bonds2

About 2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide

2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide (PubChem CID 44727251) has the molecular formula C19H26INO2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide.

Molecular Properties

Compound Name2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide
PubChem CID44727251
Molecular FormulaC19H26INO2
Molecular Weight427.33 g/mol
Exact Mass427.10
IUPAC Name2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide
SMILESCOc1cc2c(cc1OC)C1C3CC=CCC3C[N+]1(C)CC2.[I-]
InChIInChI=1S/C19H26NO2.HI/c1-20-9-8-13-10-17(21-2)18(22-3)11-16(13)19(20)15-7-5-4-6-14(15)12-20;/h4-5,10-11,14-15,19H,6-9,12H2,1-3H3;1H/q+1;/p-1
InChIKeyCDJPXSLQCWJCRI-UHFFFAOYSA-M
XLogP0.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-methyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
CID 14867721
(13S,13aR)-2,3,10,11-tetramethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-13-ol
CID 3078136
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595
6,7-dimethoxy-2,2-dimethyl-1-propyl-3,4-dihydro-1H-isoquinolin-2-ium
CID 11995457
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
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
6,7-dimethoxy-2,2-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium chloride
CID 44628910
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-[(1S)-6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propan-2-ol iodide
CID 44656405
(1R,9bR)-1-(chloromethyl)-7,8-dimethoxy-3-prop-2-enyl-2,4,5,9b-tetrahydro-1H-azeto[2,1-a]isoquinolin-3-ium
CID 14867731
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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide?
The IUPAC name of 2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide (CID 44727251) is 2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide.
What is the SMILES notation for 2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide?
The canonical SMILES for 2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide is COc1cc2c(cc1OC)C1C3CC=CCC3C[N+]1(C)CC2.[I-].
What is the InChIKey of 2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide?
The InChIKey is CDJPXSLQCWJCRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26NO2.HI/c1-20-9-8-13-10-17(21-2)18(22-3)11-16(13)19(20)15-7-5-4-6-14(15)12-20;/h4-5,10-11,14-15,19H,6-9,12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide?
2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide has a molecular weight of 427.33 g/mol, XLogP of 0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-7-methyl-5,6,8,8a,9,12,12a,12b-octahydroisoindolo[1,2-a]isoquinolin-7-ium iodide is sourced from PubChem (CID 44727251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).