2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one

C31H22N2O2 — CID 164511227

IUPAC2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one
SMILESCc1ccc2ccc[n+]([O-])c2c1-n1c(-c2ccccc2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C31H22N2O2/c1-21-18-19-24-15-10-20-32(35)30(24)28(21)33-29(23-13-6-3-7-14-23)27(22-11-4-2-5-12-22)25-16-8-9-17-26(25)31(33)34/h2-20H,1H3
InChIKeyCCXWOYBALIGCFD-UHFFFAOYSA-N
MW454.53 g/mol
LogP6.42
Rot. Bonds3

About 2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one

2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one (PubChem CID 164511227) has the molecular formula C31H22N2O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one.

Molecular Properties

Compound Name2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one
PubChem CID164511227
Molecular FormulaC31H22N2O2
Molecular Weight454.53 g/mol
Exact Mass454.17
IUPAC Name2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one
SMILESCc1ccc2ccc[n+]([O-])c2c1-n1c(-c2ccccc2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C31H22N2O2/c1-21-18-19-24-15-10-20-32(35)30(24)28(21)33-29(23-13-6-3-7-14-23)27(22-11-4-2-5-12-22)25-16-8-9-17-26(25)31(33)34/h2-20H,1H3
InChIKeyCCXWOYBALIGCFD-UHFFFAOYSA-N
XLogP6.42
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one with MolForge

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Related Compounds

7-methyl-2-(7-methylquinolin-8-yl)-3,4-diphenylisoquinolin-1-one
CID 164511196
2-[7-(bromomethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one
CID 164511226
2,3-dimethyl-4-phenylisoquinolin-1-one;ethane
CID 142130095
2,5-bis(10-phenylanthracen-9-yl)phenanthridin-6-one
CID 134576418
2,9-dimethyl-5-(10-phenylanthracen-9-yl)phenanthridin-6-one
CID 134576404
2-phenyl-5-(10-phenylanthracen-9-yl)phenanthridin-6-one
CID 134576225
1-oxido-8-(1-oxidoquinolin-1-ium-8-yl)quinolin-1-ium
CID 122391363
2-(9,10-diphenylanthracen-2-yl)-5-naphthalen-2-ylphenanthridin-6-one
CID 134576288
1,8-dimethyl-2,3-diphenylquinolin-4-one
CID 166440034
11-tert-butyl-5,6,13-triphenylisoquinolino[2,1-b]isoquinolin-8-one
CID 102307137
25-phenyl-3,10,17-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11,13,15,19,21,23-undecaen-18-one
CID 165126070
1-methyl-2,3-diphenylindole
CID 11426096

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one?
The IUPAC name of 2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one (CID 164511227) is 2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one.
What is the SMILES notation for 2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one?
The canonical SMILES for 2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one is Cc1ccc2ccc[n+]([O-])c2c1-n1c(-c2ccccc2)c(-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one?
The InChIKey is CCXWOYBALIGCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O2/c1-21-18-19-24-15-10-20-32(35)30(24)28(21)33-29(23-13-6-3-7-14-23)27(22-11-4-2-5-12-22)25-16-8-9-17-26(25)31(33)34/h2-20H,1H3.
What are the key properties of 2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one?
2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one has a molecular weight of 454.53 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-1-oxidoquinolin-1-ium-8-yl)-3,4-diphenylisoquinolin-1-one is sourced from PubChem (CID 164511227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).