3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide

C28H24BrClN2O4 — CID 11548655

IUPAC3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide
SMILESCOc1ccc(-c2nc(-c3ccc(Cl)cc3)c[n+]3ccc4cc(OC)c(OC)cc4c23)cc1OC.[Br-]
InChIInChI=1S/C28H24ClN2O4.BrH/c1-32-23-10-7-19(14-24(23)33-2)27-28-21-15-26(35-4)25(34-3)13-18(21)11-12-31(28)16-22(30-27)17-5-8-20(29)9-6-17;/h5-16H,1-4H3;1H/q+1;/p-1
InChIKeyNGDFXBHTWGVYAY-UHFFFAOYSA-M
MW567.87 g/mol
LogP3.00
Rot. Bonds6

About 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide

3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide (PubChem CID 11548655) has the molecular formula C28H24BrClN2O4 and a molecular weight of 567.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide
PubChem CID11548655
Molecular FormulaC28H24BrClN2O4
Molecular Weight567.87 g/mol
Exact Mass566.06
IUPAC Name3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide
SMILESCOc1ccc(-c2nc(-c3ccc(Cl)cc3)c[n+]3ccc4cc(OC)c(OC)cc4c23)cc1OC.[Br-]
InChIInChI=1S/C28H24ClN2O4.BrH/c1-32-23-10-7-19(14-24(23)33-2)27-28-21-15-26(35-4)25(34-3)13-18(21)11-12-31(28)16-22(30-27)17-5-8-20(29)9-6-17;/h5-16H,1-4H3;1H/q+1;/p-1
InChIKeyNGDFXBHTWGVYAY-UHFFFAOYSA-M
XLogP3.00
TPSA53.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.87
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide?
The IUPAC name of 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide (CID 11548655) is 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide?
The canonical SMILES for 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide is COc1ccc(-c2nc(-c3ccc(Cl)cc3)c[n+]3ccc4cc(OC)c(OC)cc4c23)cc1OC.[Br-].
What is the InChIKey of 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide?
The InChIKey is NGDFXBHTWGVYAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H24ClN2O4.BrH/c1-32-23-10-7-19(14-24(23)33-2)27-28-21-15-26(35-4)25(34-3)13-18(21)11-12-31(28)16-22(30-27)17-5-8-20(29)9-6-17;/h5-16H,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide?
3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide has a molecular weight of 567.87 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)-9,10-dimethoxypyrazino[2,1-a]isoquinolin-5-ium bromide is sourced from PubChem (CID 11548655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).