3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride

C22H24ClNO4 — CID 71455047

IUPAC3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCCOc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c[n+]1CC2.[Cl-]
InChIInChI=1S/C22H24NO4.ClH/c1-5-27-22-9-14-6-7-23-13-16-11-20(25-3)19(24-2)10-15(16)8-18(23)17(14)12-21(22)26-4;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyGTDLCHZJIQFPSJ-UHFFFAOYSA-M
MW401.89 g/mol
LogP0.78
Rot. Bonds5

About 3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride

3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (PubChem CID 71455047) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.

Molecular Properties

Compound Name3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
PubChem CID71455047
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCCOc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c[n+]1CC2.[Cl-]
InChIInChI=1S/C22H24NO4.ClH/c1-5-27-22-9-14-6-7-23-13-16-11-20(25-3)19(24-2)10-15(16)8-18(23)17(14)12-21(22)26-4;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyGTDLCHZJIQFPSJ-UHFFFAOYSA-M
XLogP0.78
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 4680
CID 4680
CID 2353
CID 2353
CID 72322
CID 72322
CID 12456
CID 12456
CID 6084
CID 6084
CID 3280
CID 3280
CID 5702159
CID 5702159
CID 5351462
CID 5351462
CID 19009
CID 19009
CID 70882
CID 70882
CID 72310
CID 72310
CID 73442
CID 73442

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The IUPAC name of 3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (CID 71455047) is 3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.
What is the SMILES notation for 3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The canonical SMILES for 3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is CCOc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c[n+]1CC2.[Cl-].
What is the InChIKey of 3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The InChIKey is GTDLCHZJIQFPSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24NO4.ClH/c1-5-27-22-9-14-6-7-23-13-16-11-20(25-3)19(24-2)10-15(16)8-18(23)17(14)12-21(22)26-4;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride has a molecular weight of 401.89 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is sourced from PubChem (CID 71455047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).