4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide

C21H25IN2O4 — CID 44659220

IUPAC4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide
SMILESCOc1c2c(cc3c1C(C(=O)Nc1ccccc1C)[N+](C)(C)CC3)OCO2.[I-]
InChIInChI=1S/C21H24N2O4.HI/c1-13-7-5-6-8-15(13)22-21(24)18-17-14(9-10-23(18,2)3)11-16-19(20(17)25-4)27-12-26-16;/h5-8,11,18H,9-10,12H2,1-4H3;1H
InChIKeyYMLIJMWEDKXVDV-UHFFFAOYSA-N
MW496.35 g/mol
LogP0.05
Rot. Bonds3

About 4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide

4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide (PubChem CID 44659220) has the molecular formula C21H25IN2O4 and a molecular weight of 496.35 g/mol. Its IUPAC name is 4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide.

Molecular Properties

Compound Name4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide
PubChem CID44659220
Molecular FormulaC21H25IN2O4
Molecular Weight496.35 g/mol
Exact Mass496.09
IUPAC Name4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide
SMILESCOc1c2c(cc3c1C(C(=O)Nc1ccccc1C)[N+](C)(C)CC3)OCO2.[I-]
InChIInChI=1S/C21H24N2O4.HI/c1-13-7-5-6-8-15(13)22-21(24)18-17-14(9-10-23(18,2)3)11-16-19(20(17)25-4)27-12-26-16;/h5-8,11,18H,9-10,12H2,1-4H3;1H
InChIKeyYMLIJMWEDKXVDV-UHFFFAOYSA-N
XLogP0.05
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide?
The IUPAC name of 4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide (CID 44659220) is 4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide.
What is the SMILES notation for 4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide?
The canonical SMILES for 4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide is COc1c2c(cc3c1C(C(=O)Nc1ccccc1C)[N+](C)(C)CC3)OCO2.[I-].
What is the InChIKey of 4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide?
The InChIKey is YMLIJMWEDKXVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4.HI/c1-13-7-5-6-8-15(13)22-21(24)18-17-14(9-10-23(18,2)3)11-16-19(20(17)25-4)27-12-26-16;/h5-8,11,18H,9-10,12H2,1-4H3;1H.
What are the key properties of 4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide?
4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide has a molecular weight of 496.35 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6,6-dimethyl-N-(2-methylphenyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxamide iodide is sourced from PubChem (CID 44659220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).