2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium

C20H21ClN3O2+ — CID 9312174

IUPAC2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
SMILESC[NH+](C)CC/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C20H20ClN3O2/c1-23(2)12-11-22-13-16-14-7-3-4-8-15(14)19(25)24(20(16)26)18-10-6-5-9-17(18)21/h3-10,13,16H,11-12H2,1-2H3/p+1/b22-13+
InChIKeyZFUJKJVBFSKVSU-LPYMAVHISA-O
MW370.86 g/mol
LogP1.83
Rot. Bonds5

About 2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium

2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium (PubChem CID 9312174) has the molecular formula C20H21ClN3O2+ and a molecular weight of 370.86 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
PubChem CID9312174
Molecular FormulaC20H21ClN3O2+
Molecular Weight370.86 g/mol
Exact Mass370.13
IUPAC Name2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
SMILESC[NH+](C)CC/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIInChI=1S/C20H20ClN3O2/c1-23(2)12-11-22-13-16-14-7-3-4-8-15(14)19(25)24(20(16)26)18-10-6-5-9-17(18)21/h3-10,13,16H,11-12H2,1-2H3/p+1/b22-13+
InChIKeyZFUJKJVBFSKVSU-LPYMAVHISA-O
XLogP1.83
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312037
(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7057848
3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
CID 9312162
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312168
(2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2,3-dimethylbutanenitrile
CID 9312571
methyl (2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propanoate
CID 8811905
(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile
CID 9312477
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7309651
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
CID 9125785

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium (CID 9312174) is 2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium is C[NH+](C)CC/N=C/C1C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium?
The InChIKey is ZFUJKJVBFSKVSU-LPYMAVHISA-O. The full InChI is InChI=1S/C20H20ClN3O2/c1-23(2)12-11-22-13-16-14-7-3-4-8-15(14)19(25)24(20(16)26)18-10-6-5-9-17(18)21/h3-10,13,16H,11-12H2,1-2H3/p+1/b22-13+.
What are the key properties of 2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium?
2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium has a molecular weight of 370.86 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium is sourced from PubChem (CID 9312174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).