6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide

C11H11INO2+ — CID 50741825

IUPAC6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide
SMILESC[n+]1ccc2cc3c(cc2c1)OCO3.I
InChIInChI=1S/C11H10NO2.HI/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12;/h2-6H,7H2,1H3;1H/q+1;
InChIKeyBAKKYYKTHHIZOE-UHFFFAOYSA-N
MW316.12 g/mol
LogP2.01
Rot. Bonds

About 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide

6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide (PubChem CID 50741825) has the molecular formula C11H11INO2+ and a molecular weight of 316.12 g/mol. Its IUPAC name is 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide.

Molecular Properties

Compound Name6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide
PubChem CID50741825
Molecular FormulaC11H11INO2+
Molecular Weight316.12 g/mol
Exact Mass315.98
IUPAC Name6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide
SMILESC[n+]1ccc2cc3c(cc2c1)OCO3.I
InChIInChI=1S/C11H10NO2.HI/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12;/h2-6H,7H2,1H3;1H/q+1;
InChIKeyBAKKYYKTHHIZOE-UHFFFAOYSA-N
XLogP2.01
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide?
The IUPAC name of 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide (CID 50741825) is 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide.
What is the SMILES notation for 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide?
The canonical SMILES for 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide is C[n+]1ccc2cc3c(cc2c1)OCO3.I.
What is the InChIKey of 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide?
The InChIKey is BAKKYYKTHHIZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10NO2.HI/c1-12-3-2-8-4-10-11(14-7-13-10)5-9(8)6-12;/h2-6H,7H2,1H3;1H/q+1;.
What are the key properties of 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide?
6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide has a molecular weight of 316.12 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-[1,3]dioxolo[4,5-g]isoquinolin-6-ium;hydroiodide is sourced from PubChem (CID 50741825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).