2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide

C22H26INO5 — CID 158075429

About 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide

2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide (PubChem CID 158075429) has the molecular formula C22H26INO5 and a molecular weight of 511.36 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide.

Molecular Properties

• Compound Name: 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide
• PubChem CID: 158075429
• Molecular Formula: C22H26INO5
• Molecular Weight: 511.36 g/mol
• Exact Mass: 511.09
• IUPAC Name: 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide
• SMILES: COc1ccccc1C(=O)CC1c2c(cc3c(c2CO)OCO3)CC[N+]1(C)C.[I-]
• InChI: InChI=1S/C22H26NO5.HI/c1-23(2)9-8-14-10-20-22(28-13-27-20)16(12-24)21(14)17(23)11-18(25)15-6-4-5-7-19(15)26-3;/h4-7,10,17,24H,8-9,11-13H2,1-3H3;1H/q+1;/p-1
• InChIKey: FJRYZYAEBSKTGI-UHFFFAOYSA-M
• XLogP: -0.13
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.36
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide?

The IUPAC name of 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide (CID 158075429) is 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide.

What is the SMILES notation for 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide?

The canonical SMILES for 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide is COc1ccccc1C(=O)CC1c2c(cc3c(c2CO)OCO3)CC[N+]1(C)C.[I-].

What is the InChIKey of 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide?

The InChIKey is FJRYZYAEBSKTGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO5.HI/c1-23(2)9-8-14-10-20-22(28-13-27-20)16(12-24)21(14)17(23)11-18(25)15-6-4-5-7-19(15)26-3;/h4-7,10,17,24H,8-9,11-13H2,1-3H3;1H/q+1;/p-1.

What are the key properties of 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide?

2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide has a molecular weight of 511.36 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(hydroxymethyl)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(2-methoxyphenyl)ethanone iodide is sourced from PubChem (CID 158075429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).