1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone

C23H18NO+ — CID 139740129

IUPAC1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
SMILESO=C(C[n+]1ccc2ccccc2c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18NO/c25-22(19-10-3-1-4-11-19)17-24-16-15-18-9-7-8-14-21(18)23(24)20-12-5-2-6-13-20/h1-16H,17H2/q+1
InChIKeyGPYVXZWLYOXNQR-UHFFFAOYSA-N
MW324.40 g/mol
LogP4.68
Rot. Bonds4

About 1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone

1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone (PubChem CID 139740129) has the molecular formula C23H18NO+ and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
PubChem CID139740129
Molecular FormulaC23H18NO+
Molecular Weight324.40 g/mol
Exact Mass324.14
IUPAC Name1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
SMILESO=C(C[n+]1ccc2ccccc2c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18NO/c25-22(19-10-3-1-4-11-19)17-24-16-15-18-9-7-8-14-21(18)23(24)20-12-5-2-6-13-20/h1-16H,17H2/q+1
InChIKeyGPYVXZWLYOXNQR-UHFFFAOYSA-N
XLogP4.68
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738916
4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738926
2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139740482
2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738965
2-(1-anthracen-9-ylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740432
1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739822
2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739670
2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740697
2-phenacylisoquinolin-2-ium-1-carboxamide;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739188
2-phenacylisoquinolin-2-ium-1-carbaldehyde;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740159
2-(1-acetylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740439
2-(1-ethylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739485

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone?
The IUPAC name of 1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone (CID 139740129) is 1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone.
What is the SMILES notation for 1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone?
The canonical SMILES for 1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone is O=C(C[n+]1ccc2ccccc2c1-c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone?
The InChIKey is GPYVXZWLYOXNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18NO/c25-22(19-10-3-1-4-11-19)17-24-16-15-18-9-7-8-14-21(18)23(24)20-12-5-2-6-13-20/h1-16H,17H2/q+1.
What are the key properties of 1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone?
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone has a molecular weight of 324.40 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone is sourced from PubChem (CID 139740129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).