2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone

C25H22NO+ — CID 139740482

IUPAC2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
SMILESCc1cccc(-c2c3ccccc3cc[n+]2CC(=O)c2ccccc2)c1C
InChIInChI=1S/C25H22NO/c1-18-9-8-14-22(19(18)2)25-23-13-7-6-10-20(23)15-16-26(25)17-24(27)21-11-4-3-5-12-21/h3-16H,17H2,1-2H3/q+1
InChIKeyDFMSSUDJPVWAHE-UHFFFAOYSA-N
MW352.46 g/mol
LogP5.29
Rot. Bonds4

About 2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone

2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone (PubChem CID 139740482) has the molecular formula C25H22NO+ and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
PubChem CID139740482
Molecular FormulaC25H22NO+
Molecular Weight352.46 g/mol
Exact Mass352.17
IUPAC Name2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
SMILESCc1cccc(-c2c3ccccc3cc[n+]2CC(=O)c2ccccc2)c1C
InChIInChI=1S/C25H22NO/c1-18-9-8-14-22(19(18)2)25-23-13-7-6-10-20(23)15-16-26(25)17-24(27)21-11-4-3-5-12-21/h3-16H,17H2,1-2H3/q+1
InChIKeyDFMSSUDJPVWAHE-UHFFFAOYSA-N
XLogP5.29
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.46
LogP ≤ 55.29
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

1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
2-[2-(2,3-dimethylphenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736490
2-[1-(2-fluorophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139740697
2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738916
2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738965
1-(3-chlorophenyl)-2-(2-phenacylisoquinolin-2-ium-1-yl)ethanone
CID 139739288
2-(1-naphthalen-2-yloxyisoquinolin-2-ium-2-yl)-1-phenylethanone
CID 139739670
2-[2-(2,3-dimethylphenyl)pyridin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732579
1-[4-(2,3-dimethylphenyl)phenyl]naphthalene
CID 171799142
2-(1-ethylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739485
2-(1-acetylisoquinolin-2-ium-2-yl)-1-phenylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139740439
1-phenyl-2-(1-tetracen-5-ylisoquinolin-2-ium-2-yl)ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139739822

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The IUPAC name of 2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone (CID 139740482) is 2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone is Cc1cccc(-c2c3ccccc3cc[n+]2CC(=O)c2ccccc2)c1C.
What is the InChIKey of 2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The InChIKey is DFMSSUDJPVWAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NO/c1-18-9-8-14-22(19(18)2)25-23-13-7-6-10-20(23)15-16-26(25)17-24(27)21-11-4-3-5-12-21/h3-16H,17H2,1-2H3/q+1.
What are the key properties of 2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone has a molecular weight of 352.46 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone is sourced from PubChem (CID 139740482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).