1-phenacylquinolin-1-ium-6-carboxylic acid

C18H14NO3+ — CID 139741398

IUPAC1-phenacylquinolin-1-ium-6-carboxylic acid
SMILESO=C(O)c1ccc2c(ccc[n+]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C18H13NO3/c20-17(13-5-2-1-3-6-13)12-19-10-4-7-14-11-15(18(21)22)8-9-16(14)19/h1-11H,12H2/p+1
InChIKeyPGCXGQYSIZULPN-UHFFFAOYSA-O
MW292.31 g/mol
LogP2.71
Rot. Bonds4

About 1-phenacylquinolin-1-ium-6-carboxylic acid

1-phenacylquinolin-1-ium-6-carboxylic acid (PubChem CID 139741398) has the molecular formula C18H14NO3+ and a molecular weight of 292.31 g/mol. Its IUPAC name is 1-phenacylquinolin-1-ium-6-carboxylic acid.

Molecular Properties

Compound Name1-phenacylquinolin-1-ium-6-carboxylic acid
PubChem CID139741398
Molecular FormulaC18H14NO3+
Molecular Weight292.31 g/mol
Exact Mass292.10
IUPAC Name1-phenacylquinolin-1-ium-6-carboxylic acid
SMILESO=C(O)c1ccc2c(ccc[n+]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C18H13NO3/c20-17(13-5-2-1-3-6-13)12-19-10-4-7-14-11-15(18(21)22)8-9-16(14)19/h1-11H,12H2/p+1
InChIKeyPGCXGQYSIZULPN-UHFFFAOYSA-O
XLogP2.71
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]benzamide
CID 3888484
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
2-phenacylisoquinolin-2-ium-6-carboxylic acid
CID 139739963
1-(4-fluorophenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone bromide
CID 45053839
1-(3-methoxyphenyl)-2-(6-methoxyquinolin-1-ium-1-yl)ethanone
CID 3929489
1-benzylquinolin-1-ium-6-carboxylic acid;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139741851
1-(3-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone
CID 4206680
1-[3,5-bis(trifluoromethyl)phenyl]-2-(6-methylquinolin-1-ium-1-yl)ethanone bromide
CID 170683396
1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
1-(3-methoxyphenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958290
1-(4-chlorophenyl)-2-quinolin-1-ium-1-ylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742923
1-[4-(2-quinolin-1-ium-1-ylacetyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90486707

Frequently Asked Questions

What is the IUPAC name of 1-phenacylquinolin-1-ium-6-carboxylic acid?
The IUPAC name of 1-phenacylquinolin-1-ium-6-carboxylic acid (CID 139741398) is 1-phenacylquinolin-1-ium-6-carboxylic acid.
What is the SMILES notation for 1-phenacylquinolin-1-ium-6-carboxylic acid?
The canonical SMILES for 1-phenacylquinolin-1-ium-6-carboxylic acid is O=C(O)c1ccc2c(ccc[n+]2CC(=O)c2ccccc2)c1.
What is the InChIKey of 1-phenacylquinolin-1-ium-6-carboxylic acid?
The InChIKey is PGCXGQYSIZULPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13NO3/c20-17(13-5-2-1-3-6-13)12-19-10-4-7-14-11-15(18(21)22)8-9-16(14)19/h1-11H,12H2/p+1.
What are the key properties of 1-phenacylquinolin-1-ium-6-carboxylic acid?
1-phenacylquinolin-1-ium-6-carboxylic acid has a molecular weight of 292.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenacylquinolin-1-ium-6-carboxylic acid is sourced from PubChem (CID 139741398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).