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

C22H24ClNO4 — CID 71449698

IUPAC2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCCOc1cc2c(cc1OC)CC[n+]1cc3cc(OC)c(OC)cc3cc1-2.[Cl-]
InChIInChI=1S/C22H24NO4.ClH/c1-5-27-22-12-17-14(9-21(22)26-4)6-7-23-13-16-11-20(25-3)19(24-2)10-15(16)8-18(17)23;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyJNRCDKWGAPDLDW-UHFFFAOYSA-M
MW401.89 g/mol
LogP0.78
Rot. Bonds5

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

2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (PubChem CID 71449698) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.

Molecular Properties

Compound Name2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
PubChem CID71449698
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
SMILESCCOc1cc2c(cc1OC)CC[n+]1cc3cc(OC)c(OC)cc3cc1-2.[Cl-]
InChIInChI=1S/C22H24NO4.ClH/c1-5-27-22-12-17-14(9-21(22)26-4)6-7-23-13-16-11-20(25-3)19(24-2)10-15(16)8-18(17)23;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1
InChIKeyJNRCDKWGAPDLDW-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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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The IUPAC name of 2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride (CID 71449698) is 2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride.
What is the SMILES notation for 2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The canonical SMILES for 2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is CCOc1cc2c(cc1OC)CC[n+]1cc3cc(OC)c(OC)cc3cc1-2.[Cl-].
What is the InChIKey of 2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
The InChIKey is JNRCDKWGAPDLDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24NO4.ClH/c1-5-27-22-12-17-14(9-21(22)26-4)6-7-23-13-16-11-20(25-3)19(24-2)10-15(16)8-18(17)23;/h8-13H,5-7H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride?
2-ethoxy-3,10,11-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 2-ethoxy-3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride is sourced from PubChem (CID 71449698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).