1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone

C25H19ClNO2+ — CID 139739288

IUPAC1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
SMILESO=C(Cc1c2ccccc2cc[n+]1CC(=O)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C25H19ClNO2/c26-21-11-6-10-20(15-21)24(28)16-23-22-12-5-4-7-18(22)13-14-27(23)17-25(29)19-8-2-1-3-9-19/h1-15H,16-17H2/q+1
InChIKeyVXZGFVZYLGNMRY-UHFFFAOYSA-N
MW400.89 g/mol
LogP5.09
Rot. Bonds6

About 1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone

1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone (PubChem CID 139739288) has the molecular formula C25H19ClNO2+ and a molecular weight of 400.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
PubChem CID139739288
Molecular FormulaC25H19ClNO2+
Molecular Weight400.89 g/mol
Exact Mass400.11
IUPAC Name1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
SMILESO=C(Cc1c2ccccc2cc[n+]1CC(=O)c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C25H19ClNO2/c26-21-11-6-10-20(15-21)24(28)16-23-22-12-5-4-7-18(22)13-14-27(23)17-25(29)19-8-2-1-3-9-19/h1-15H,16-17H2/q+1
InChIKeyVXZGFVZYLGNMRY-UHFFFAOYSA-N
XLogP5.09
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
CID 139739977
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
4-[2-(2-phenacylisoquinolin-2-ium-1-yl)acetyl]benzonitrile;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740421
2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739670
2-(2-phenacylisoquinolin-2-ium-1-yl)-1-(2-sulfanylphenyl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739449
2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738965
2-(1-ethylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739485
2-[1-(3-chlorophenoxy)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740348
1-(3-chlorophenyl)-2-naphthalen-2-ylethanone
CID 63528199
2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139740482
2-[2-(3-chlorophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736296
2-naphthalen-1-yl-1-phenylethanone
CID 10900926

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone?
The IUPAC name of 1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone (CID 139739288) is 1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone?
The canonical SMILES for 1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone is O=C(Cc1c2ccccc2cc[n+]1CC(=O)c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone?
The InChIKey is VXZGFVZYLGNMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClNO2/c26-21-11-6-10-20(15-21)24(28)16-23-22-12-5-4-7-18(22)13-14-27(23)17-25(29)19-8-2-1-3-9-19/h1-15H,16-17H2/q+1.
What are the key properties of 1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone?
1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone has a molecular weight of 400.89 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone is sourced from PubChem (CID 139739288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).