8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium

C17H24N3O2+ — CID 155801847

IUPAC8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium
SMILESCOc1cc2c(cc1OC)-c1nn(C(C)C)c[n+]1C(C)(C)C2
InChIInChI=1S/C17H24N3O2/c1-11(2)20-10-19-16(18-20)13-8-15(22-6)14(21-5)7-12(13)9-17(19,3)4/h7-8,10-11H,9H2,1-6H3/q+1
InChIKeyVWTQTVFIOWFUKR-UHFFFAOYSA-N
MW302.40 g/mol
LogP2.73
Rot. Bonds3

About 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium

8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium (PubChem CID 155801847) has the molecular formula C17H24N3O2+ and a molecular weight of 302.40 g/mol. Its IUPAC name is 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium.

Molecular Properties

Compound Name8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium
PubChem CID155801847
Molecular FormulaC17H24N3O2+
Molecular Weight302.40 g/mol
Exact Mass302.19
IUPAC Name8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium
SMILESCOc1cc2c(cc1OC)-c1nn(C(C)C)c[n+]1C(C)(C)C2
InChIInChI=1S/C17H24N3O2/c1-11(2)20-10-19-16(18-20)13-8-15(22-6)14(21-5)7-12(13)9-17(19,3)4/h7-8,10-11H,9H2,1-6H3/q+1
InChIKeyVWTQTVFIOWFUKR-UHFFFAOYSA-N
XLogP2.73
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
The IUPAC name of 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium (CID 155801847) is 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium.
What is the SMILES notation for 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
The canonical SMILES for 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium is COc1cc2c(cc1OC)-c1nn(C(C)C)c[n+]1C(C)(C)C2.
What is the InChIKey of 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
The InChIKey is VWTQTVFIOWFUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N3O2/c1-11(2)20-10-19-16(18-20)13-8-15(22-6)14(21-5)7-12(13)9-17(19,3)4/h7-8,10-11H,9H2,1-6H3/q+1.
What are the key properties of 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium?
8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium has a molecular weight of 302.40 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium is sourced from PubChem (CID 155801847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).