8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-)

C25H21ClF6NO2Sb — CID 46928906

IUPAC8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-)
SMILESCOc1cc2c(cc1OC)-c1c3ccccc3cc(-c3ccc(Cl)cc3)[n+]1CC2.F[Sb-](F)(F)(F)(F)F
InChIInChI=1S/C25H21ClNO2.6FH.Sb/c1-28-23-14-18-11-12-27-22(16-7-9-19(26)10-8-16)13-17-5-3-4-6-20(17)25(27)21(18)15-24(23)29-2;;;;;;;/h3-10,13-15H,11-12H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6
InChIKeyDKHGJZPIUHJHIV-UHFFFAOYSA-H
MW638.65 g/mol
LogP7.83
Rot. Bonds3

About 8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-)

8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-) (PubChem CID 46928906) has the molecular formula C25H21ClF6NO2Sb and a molecular weight of 638.65 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-).

Molecular Properties

Compound Name8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-)
PubChem CID46928906
Molecular FormulaC25H21ClF6NO2Sb
Molecular Weight638.65 g/mol
Exact Mass637.02
IUPAC Name8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-)
SMILESCOc1cc2c(cc1OC)-c1c3ccccc3cc(-c3ccc(Cl)cc3)[n+]1CC2.F[Sb-](F)(F)(F)(F)F
InChIInChI=1S/C25H21ClNO2.6FH.Sb/c1-28-23-14-18-11-12-27-22(16-7-9-19(26)10-8-16)13-17-5-3-4-6-20(17)25(27)21(18)15-24(23)29-2;;;;;;;/h3-10,13-15H,11-12H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6
InChIKeyDKHGJZPIUHJHIV-UHFFFAOYSA-H
XLogP7.83
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Papaverine
CID 4680
Papaverine Hydrochloride
CID 6084
Palmatine
CID 19009
Moxaverine
CID 70882
Palmatine Chloride
CID 73442
Coralyne chloride
CID 23306
2,3,9,10-Tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;chloride;hydrate
CID 16212317
Coralyne
CID 23307
Pseudopalmatine
CID 644002
Dibenzo(a,g)quinolizinium, 5,6-dihydro-2,3,9,10-tetramethoxy-13-methyl-, chloride (1:1)
CID 160950
6-Chloro-N-(3,4-dimethoxybenzyl)-1,2,3,4-tetrahydroacridin-9-amine (9e)
CID 122199179
6-Chloro-N-(3,4-dimethoxyphenethyl)-1,2,3,4-tetrahydroacridin-9-amine (11b)
CID 122199184

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-)?
The IUPAC name of 8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-) (CID 46928906) is 8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-).
What is the SMILES notation for 8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-)?
The canonical SMILES for 8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-) is COc1cc2c(cc1OC)-c1c3ccccc3cc(-c3ccc(Cl)cc3)[n+]1CC2.F[Sb-](F)(F)(F)(F)F.
What is the InChIKey of 8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-)?
The InChIKey is DKHGJZPIUHJHIV-UHFFFAOYSA-H. The full InChI is InChI=1S/C25H21ClNO2.6FH.Sb/c1-28-23-14-18-11-12-27-22(16-7-9-19(26)10-8-16)13-17-5-3-4-6-20(17)25(27)21(18)15-24(23)29-2;;;;;;;/h3-10,13-15H,11-12H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6.
What are the key properties of 8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-)?
8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-) has a molecular weight of 638.65 g/mol, XLogP of 7.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-2,3-dimethoxy-5,6-dihydroisoquinolino[1,2-a]isoquinolin-7-ium;hexafluoroantimony(1-) is sourced from PubChem (CID 46928906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).