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

C23H17N4O+ — CID 139738916

IUPAC2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
SMILES[N-]=[N+]=Nc1cccc(-c2c3ccccc3cc[n+]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C23H17N4O/c24-26-25-20-11-6-10-19(15-20)23-21-12-5-4-7-17(21)13-14-27(23)16-22(28)18-8-2-1-3-9-18/h1-15H,16H2/q+1
InChIKeyRZOZDWNDKHNHJK-UHFFFAOYSA-N
MW365.42 g/mol
LogP5.62
Rot. Bonds5

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

2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone (PubChem CID 139738916) has the molecular formula C23H17N4O+ and a molecular weight of 365.42 g/mol. Its IUPAC name is 2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
PubChem CID139738916
Molecular FormulaC23H17N4O+
Molecular Weight365.42 g/mol
Exact Mass365.14
IUPAC Name2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
SMILES[N-]=[N+]=Nc1cccc(-c2c3ccccc3cc[n+]2CC(=O)c2ccccc2)c1
InChIInChI=1S/C23H17N4O/c24-26-25-20-11-6-10-19(15-20)23-21-12-5-4-7-17(21)13-14-27(23)16-22(28)18-8-2-1-3-9-18/h1-15H,16H2/q+1
InChIKeyRZOZDWNDKHNHJK-UHFFFAOYSA-N
XLogP5.62
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.42
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139730981
1-phenyl-2-(1-phenylisoquinolin-2-ium-2-yl)ethanone
CID 139740129
2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736657
2-[3-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736720
2-[1-(2,3-dimethylphenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139740482
tris(3-azidophenyl)-phenacylphosphanium
CID 139734244
(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737364
2-(3-azidophenyl)-1-phenylethanone;methane
CID 167655289
2-[2-(3-azidophenyl)quinolin-1-ium-1-yl]-1-phenylethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139741735
4-(2-phenacylisoquinolin-2-ium-1-yl)benzonitrile;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139738926
1-[(3-azidophenyl)methyl]-2-benzylisoquinolin-2-ium
CID 139739515
2-[1-(anthracene-9-carbonyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738965

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The IUPAC name of 2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone (CID 139738916) is 2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone is [N-]=[N+]=Nc1cccc(-c2c3ccccc3cc[n+]2CC(=O)c2ccccc2)c1.
What is the InChIKey of 2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
The InChIKey is RZOZDWNDKHNHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N4O/c24-26-25-20-11-6-10-19(15-20)23-21-12-5-4-7-17(21)13-14-27(23)16-22(28)18-8-2-1-3-9-18/h1-15H,16H2/q+1.
What are the key properties of 2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone?
2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone has a molecular weight of 365.42 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone is sourced from PubChem (CID 139738916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).