2-phenacylisoquinolin-2-ium-6-carboxylic acid

C18H14NO3+ — CID 139739963

IUPAC2-phenacylisoquinolin-2-ium-6-carboxylic acid
SMILESO=C(O)c1ccc2c[n+](CC(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C18H13NO3/c20-17(13-4-2-1-3-5-13)12-19-9-8-14-10-15(18(21)22)6-7-16(14)11-19/h1-11H,12H2/p+1
InChIKeyVHVVJBDOTAZSJB-UHFFFAOYSA-O
MW292.31 g/mol
LogP2.71
Rot. Bonds4

About 2-phenacylisoquinolin-2-ium-6-carboxylic acid

2-phenacylisoquinolin-2-ium-6-carboxylic acid (PubChem CID 139739963) has the molecular formula C18H14NO3+ and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-phenacylisoquinolin-2-ium-6-carboxylic acid.

Molecular Properties

Compound Name2-phenacylisoquinolin-2-ium-6-carboxylic acid
PubChem CID139739963
Molecular FormulaC18H14NO3+
Molecular Weight292.31 g/mol
Exact Mass292.10
IUPAC Name2-phenacylisoquinolin-2-ium-6-carboxylic acid
SMILESO=C(O)c1ccc2c[n+](CC(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C18H13NO3/c20-17(13-4-2-1-3-5-13)12-19-9-8-14-10-15(18(21)22)6-7-16(14)11-19/h1-11H,12H2/p+1
InChIKeyVHVVJBDOTAZSJB-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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-phenacylisoquinolin-2-ium-6-carbonitrile
CID 139739537
2-(7-bromoisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739325
1-phenacylquinolin-1-ium-6-carboxylic acid
CID 139741398
2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide
CID 170860200
2-(4-tert-butylpyridin-1-ium-1-yl)-1-naphthalen-2-ylethanone bromide
CID 45051239
naphthalene-2-carboxylic acid
CID 175967775
2-isoquinolin-2-ium-2-yl-1-[4-(trifluoromethyl)phenyl]ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740464
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
hexacene-2-carboxylic acid
CID 87430666
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
naphthalene-2,6-dicarboxylic acid;thorium
CID 175461115

Frequently Asked Questions

What is the IUPAC name of 2-phenacylisoquinolin-2-ium-6-carboxylic acid?
The IUPAC name of 2-phenacylisoquinolin-2-ium-6-carboxylic acid (CID 139739963) is 2-phenacylisoquinolin-2-ium-6-carboxylic acid.
What is the SMILES notation for 2-phenacylisoquinolin-2-ium-6-carboxylic acid?
The canonical SMILES for 2-phenacylisoquinolin-2-ium-6-carboxylic acid is O=C(O)c1ccc2c[n+](CC(=O)c3ccccc3)ccc2c1.
What is the InChIKey of 2-phenacylisoquinolin-2-ium-6-carboxylic acid?
The InChIKey is VHVVJBDOTAZSJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13NO3/c20-17(13-4-2-1-3-5-13)12-19-9-8-14-10-15(18(21)22)6-7-16(14)11-19/h1-11H,12H2/p+1.
What are the key properties of 2-phenacylisoquinolin-2-ium-6-carboxylic acid?
2-phenacylisoquinolin-2-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 2-phenacylisoquinolin-2-ium-6-carboxylic acid is sourced from PubChem (CID 139739963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).