2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate

C20H19NO3 — CID 10018975

IUPAC2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate
SMILESCC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c2c1oc1ccccc12
InChIInChI=1S/C18H16NO.C2H4O2/c1-11-15-10-19(3)9-8-13(15)12(2)18-17(11)14-6-4-5-7-16(14)20-18;1-2(3)4/h4-10H,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyOATQJNXWSKQCBZ-UHFFFAOYSA-M
MW321.38 g/mol
LogP2.94
Rot. Bonds

About 2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate

2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate (PubChem CID 10018975) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate.

Molecular Properties

Compound Name2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate
PubChem CID10018975
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate
SMILESCC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c2c1oc1ccccc12
InChIInChI=1S/C18H16NO.C2H4O2/c1-11-15-10-19(3)9-8-13(15)12(2)18-17(11)14-6-4-5-7-16(14)20-18;1-2(3)4/h4-10H,1-3H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyOATQJNXWSKQCBZ-UHFFFAOYSA-M
XLogP2.94
TPSA57.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate 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 2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate?
The IUPAC name of 2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate (CID 10018975) is 2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate.
What is the SMILES notation for 2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate?
The canonical SMILES for 2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate is CC(=O)[O-].Cc1c2cc[n+](C)cc2c(C)c2c1oc1ccccc12.
What is the InChIKey of 2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate?
The InChIKey is OATQJNXWSKQCBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16NO.C2H4O2/c1-11-15-10-19(3)9-8-13(15)12(2)18-17(11)14-6-4-5-7-16(14)20-18;1-2(3)4/h4-10H,1-3H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate?
2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate has a molecular weight of 321.38 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,11-trimethyl-[1]benzofuro[2,3-g]isoquinolin-2-ium acetate is sourced from PubChem (CID 10018975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).