5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C22H26N5O3+ — CID 4264494

About 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 4264494) has the molecular formula C22H26N5O3+ and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

• Compound Name: 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• PubChem CID: 4264494
• Molecular Formula: C22H26N5O3+
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.20
• IUPAC Name: 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• SMILES: COc1c2c(cc3c1C(c1nnnn1-c1c(C)cccc1C)[N+](C)(C)CC3)OCO2
• InChI: InChI=1S/C22H26N5O3/c1-13-7-6-8-14(2)18(13)26-22(23-24-25-26)19-17-15(9-10-27(19,3)4)11-16-20(21(17)28-5)30-12-29-16/h6-8,11,19H,9-10,12H2,1-5H3/q+1
• InChIKey: VJJNOKPDUVUYNE-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 71.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 4264494) is 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

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

The canonical SMILES for 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is COc1c2c(cc3c1C(c1nnnn1-c1c(C)cccc1C)[N+](C)(C)CC3)OCO2.

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

The InChIKey is VJJNOKPDUVUYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O3/c1-13-7-6-8-14(2)18(13)26-22(23-24-25-26)19-17-15(9-10-27(19,3)4)11-16-20(21(17)28-5)30-12-29-16/h6-8,11,19H,9-10,12H2,1-5H3/q+1.

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

5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 408.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 4264494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).