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

C17H24IN3O2 — CID 155801846

IUPAC8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium iodide
SMILESCOc1cc2c(cc1OC)-c1nn(C(C)C)c[n+]1C(C)(C)C2.[I-]
InChIInChI=1S/C17H24N3O2.HI/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;1H/q+1;/p-1
InChIKeyKEEYSIKEUJCWCM-UHFFFAOYSA-M
MW429.30 g/mol
LogP-0.27
Rot. Bonds3

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

8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium iodide (PubChem CID 155801846) has the molecular formula C17H24IN3O2 and a molecular weight of 429.30 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 iodide.

Molecular Properties

Compound Name8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium iodide
PubChem CID155801846
Molecular FormulaC17H24IN3O2
Molecular Weight429.30 g/mol
Exact Mass429.09
IUPAC Name8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium iodide
SMILESCOc1cc2c(cc1OC)-c1nn(C(C)C)c[n+]1C(C)(C)C2.[I-]
InChIInChI=1S/C17H24N3O2.HI/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;1H/q+1;/p-1
InChIKeyKEEYSIKEUJCWCM-UHFFFAOYSA-M
XLogP-0.27
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium iodide?
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 iodide (CID 155801846) is 8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium iodide.
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 iodide?
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 iodide is COc1cc2c(cc1OC)-c1nn(C(C)C)c[n+]1C(C)(C)C2.[I-].
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 iodide?
The InChIKey is KEEYSIKEUJCWCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24N3O2.HI/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;1H/q+1;/p-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 iodide?
8,9-dimethoxy-5,5-dimethyl-2-propan-2-yl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-4-ium iodide has a molecular weight of 429.30 g/mol, XLogP of -0.27, 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 iodide is sourced from PubChem (CID 155801846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).