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

C22H19N2O3+ — CID 90486695

IUPAC1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2cccc3ccc4cccnc4c32)cc1OC
InChIInChI=1S/C22H19N2O3/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/q+1
InChIKeyUTFGWHPDTZJRBW-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.58
Rot. Bonds5

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

1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone (PubChem CID 90486695) has the molecular formula C22H19N2O3+ and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone
PubChem CID90486695
Molecular FormulaC22H19N2O3+
Molecular Weight359.41 g/mol
Exact Mass359.14
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone
SMILESCOc1ccc(C(=O)C[n+]2cccc3ccc4cccnc4c32)cc1OC
InChIInChI=1S/C22H19N2O3/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/q+1
InChIKeyUTFGWHPDTZJRBW-UHFFFAOYSA-N
XLogP3.58
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.58
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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Related Compounds

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CID 96932
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N-(8-quinolinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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1-(4-Methylphenyl)-2-(3-quinoxalin-2-ylphenoxy)ethanone
CID 1979873
3-Amino-5-[2-(dimethylamino)ethyl]-8,9-dimethoxyisoquinolino[4,3-c]quinolin-6-one
CID 10046038
Morpholino(4-(3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl)phenyl)methanone
CID 25123154
(6,7-Dimethoxyisoquinolin-1-yl)(4-methoxyphenyl)methanone
CID 44326993
3,4-dimethoxy-N-(quinolin-8-yl)benzamide
CID 785994
3,4,5-trimethoxy-N-quinolin-8-ylbenzamide
CID 849591
1-[2-(4-Ethylphenyl)-2-oxoethyl]-6-methoxyquinolinium bromide
CID 2826951
1-[2-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-oxo-ethyl]-2-methyl-pyridinium
CID 6101193

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone (CID 90486695) is 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone is COc1ccc(C(=O)C[n+]2cccc3ccc4cccnc4c32)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone?
The InChIKey is UTFGWHPDTZJRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O3/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/q+1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone?
1-(3,4-dimethoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)ethanone has a molecular weight of 359.41 g/mol, XLogP of 3.58, 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 is sourced from PubChem (CID 90486695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).