1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide

C22H19BrN2O3 — CID 90486694

IUPAC1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cccc3ccc4cccnc4c32)cc1OC.[Br-]
InChIInChI=1S/C22H19N2O3.BrH/c1-26-19-10-9-17(13-20(19)27-2)18(25)14-24-12-4-6-16-8-7-15-5-3-11-23-21(15)22(16)24;/h3-13H,14H2,1-2H3;1H/q+1;/p-1
InChIKeyCWZVILBTAMXVDM-UHFFFAOYSA-M
MW439.31 g/mol
LogP0.58
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide

1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide (PubChem CID 90486694) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide
PubChem CID90486694
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2cccc3ccc4cccnc4c32)cc1OC.[Br-]
InChIInChI=1S/C22H19N2O3.BrH/c1-26-19-10-9-17(13-20(19)27-2)18(25)14-24-12-4-6-16-8-7-15-5-3-11-23-21(15)22(16)24;/h3-13H,14H2,1-2H3;1H/q+1;/p-1
InChIKeyCWZVILBTAMXVDM-UHFFFAOYSA-M
XLogP0.58
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide (CID 90486694) is 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide is COc1ccc(C(=O)C[n+]2cccc3ccc4cccnc4c32)cc1OC.[Br-].
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide?
The InChIKey is CWZVILBTAMXVDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19N2O3.BrH/c1-26-19-10-9-17(13-20(19)27-2)18(25)14-24-12-4-6-16-8-7-15-5-3-11-23-21(15)22(16)24;/h3-13H,14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide?
1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide has a molecular weight of 439.31 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone bromide is sourced from PubChem (CID 90486694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).