2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione

C24H18NO2+ — CID 7119580

IUPAC2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[n+]1ccc2ccccc2c1
InChIInChI=1S/C24H18NO2/c26-23(19-10-3-1-4-11-19)22(24(27)20-12-5-2-6-13-20)25-16-15-18-9-7-8-14-21(18)17-25/h1-17,22H/q+1
InChIKeyYNKYZASQKGKEOT-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.43
Rot. Bonds5

About 2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione

2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione (PubChem CID 7119580) has the molecular formula C24H18NO2+ and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione
PubChem CID7119580
Molecular FormulaC24H18NO2+
Molecular Weight352.41 g/mol
Exact Mass352.13
IUPAC Name2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione
SMILESO=C(c1ccccc1)C(C(=O)c1ccccc1)[n+]1ccc2ccccc2c1
InChIInChI=1S/C24H18NO2/c26-23(19-10-3-1-4-11-19)22(24(27)20-12-5-2-6-13-20)25-16-15-18-9-7-8-14-21(18)17-25/h1-17,22H/q+1
InChIKeyYNKYZASQKGKEOT-UHFFFAOYSA-N
XLogP4.43
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

benzoic acid;methane;naphthalene;sulfuric acid
CID 70453655
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
3-(3-methylpyridin-1-ium-1-yl)-4-oxo-4-phenylbut-1-ene-1,1,2-tricarbonitrile
CID 3334614
(2E)-2-(hydroxymethylidene)-4-oxo-4-phenyl-3-pyridin-1-ium-1-ylbutanal
CID 134844372
carbonic acid;naphthalene
CID 23113462
naphthalene;sulfuric acid
CID 69493753
(2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828594
(Z)-2-isoquinolin-2-ium-2-yl-3-oxo-1,3-diphenylprop-1-en-1-olate
CID 6915850
2-hydroxy-1,2-diphenylethanone;naphthalene-2-sulfonic acid
CID 86743112
1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate
CID 14709348
1-(2-oxo-1,2-diphenylethyl)pyridin-1-ium-4-carbonitrile
CID 101335610
2-bis(1,3-dioxo-1,3-diphenylpropan-2-yl)alumanyl-1,3-diphenylpropane-1,3-dione
CID 177391410

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione (CID 7119580) is 2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione is O=C(c1ccccc1)C(C(=O)c1ccccc1)[n+]1ccc2ccccc2c1.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione?
The InChIKey is YNKYZASQKGKEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18NO2/c26-23(19-10-3-1-4-11-19)22(24(27)20-12-5-2-6-13-20)25-16-15-18-9-7-8-14-21(18)17-25/h1-17,22H/q+1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione?
2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione has a molecular weight of 352.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 7119580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).