5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

C21H24INO5 — CID 163332549

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
SMILESCOc1c2c(cc3c1C(Cc1ccc4c(c1)OCO4)[N+](C)(C)CC3)OCO2.[I-]
InChIInChI=1S/C21H24NO5.HI/c1-22(2)7-6-14-10-18-20(27-12-26-18)21(23-3)19(14)15(22)8-13-4-5-16-17(9-13)25-11-24-16;/h4-5,9-10,15H,6-8,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyYASKNOIFYKWXHE-UHFFFAOYSA-M
MW497.33 g/mol
LogP0.07
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide (PubChem CID 163332549) has the molecular formula C21H24INO5 and a molecular weight of 497.33 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
PubChem CID163332549
Molecular FormulaC21H24INO5
Molecular Weight497.33 g/mol
Exact Mass497.07
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
SMILESCOc1c2c(cc3c1C(Cc1ccc4c(c1)OCO4)[N+](C)(C)CC3)OCO2.[I-]
InChIInChI=1S/C21H24NO5.HI/c1-22(2)7-6-14-10-18-20(27-12-26-18)21(23-3)19(14)15(22)8-13-4-5-16-17(9-13)25-11-24-16;/h4-5,9-10,15H,6-8,11-12H2,1-3H3;1H/q+1;/p-1
InChIKeyYASKNOIFYKWXHE-UHFFFAOYSA-M
XLogP0.07
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide with MolForge

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Related Compounds

1-(4-bromophenyl)-3-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)propan-2-one iodide
CID 158217529
1-(4-bromophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanol
CID 3797944
1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-one
CID 1427581
(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
CID 1426594
1-(4-fluorophenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659572
4-(4-fluorophenyl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)butan-2-one
CID 59565136
1-(4-fluorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1403459
1-(2-hydroxy-5-methylphenyl)-2-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)ethanone iodide
CID 44659806
4-(furan-2-yl)-1-(4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl)but-3-en-2-one iodide
CID 71966068
1-(2,5-dichlorophenyl)-2-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
CID 1427575
(2R)-1-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-(2-methoxyphenyl)propan-2-ol
CID 1425098
2-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-1-(4-methylsulfanylphenyl)ethanone
CID 1403276

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide (CID 163332549) is 5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide is COc1c2c(cc3c1C(Cc1ccc4c(c1)OCO4)[N+](C)(C)CC3)OCO2.[I-].
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
The InChIKey is YASKNOIFYKWXHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24NO5.HI/c1-22(2)7-6-14-10-18-20(27-12-26-18)21(23-3)19(14)15(22)8-13-4-5-16-17(9-13)25-11-24-16;/h4-5,9-10,15H,6-8,11-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide?
5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide has a molecular weight of 497.33 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide is sourced from PubChem (CID 163332549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).