1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone

C19H18NO3+ — CID 3929489

IUPAC1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2cccc3cc(OC)ccc32)c1
InChIInChI=1S/C19H18NO3/c1-22-16-7-3-5-15(12-16)19(21)13-20-10-4-6-14-11-17(23-2)8-9-18(14)20/h3-12H,13H2,1-2H3/q+1
InChIKeyCRLIHULHNCMLQZ-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.03
Rot. Bonds5

About 1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone

1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone (PubChem CID 3929489) has the molecular formula C19H18NO3+ and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
PubChem CID3929489
Molecular FormulaC19H18NO3+
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
SMILESCOc1cccc(C(=O)C[n+]2cccc3cc(OC)ccc32)c1
InChIInChI=1S/C19H18NO3/c1-22-16-7-3-5-15(12-16)19(21)13-20-10-4-6-14-11-17(23-2)8-9-18(14)20/h3-12H,13H2,1-2H3/q+1
InChIKeyCRLIHULHNCMLQZ-UHFFFAOYSA-N
XLogP3.03
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958290
2-benzo[f]quinolin-4-ium-4-yl-1-(3-methoxyphenyl)ethanone bromide
CID 45053213
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
2-[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 135679430
1-(3-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone
CID 4206680
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
6-methoxy-1-propylquinolin-1-ium
CID 782024
1-phenacylquinolin-1-ium-6-carboxylic acid
CID 139741398
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877
8-(6-methoxyquinolin-1-ium-1-yl)octanoate;hydrobromide
CID 171374528
1-(4-methoxyphenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139742230
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone (CID 3929489) is 1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone is COc1cccc(C(=O)C[n+]2cccc3cc(OC)ccc32)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone?
The InChIKey is CRLIHULHNCMLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18NO3/c1-22-16-7-3-5-15(12-16)19(21)13-20-10-4-6-14-11-17(23-2)8-9-18(14)20/h3-12H,13H2,1-2H3/q+1.
What are the key properties of 1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone?
1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone has a molecular weight of 308.36 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone is sourced from PubChem (CID 3929489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).