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

C21H23ClN3O2+ — CID 9312162

IUPAC3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
SMILESC[NH+](C)CCC/N=C/C1C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C21H22ClN3O2/c1-24(2)12-6-11-23-14-19-17-9-3-4-10-18(17)20(26)25(21(19)27)16-8-5-7-15(22)13-16/h3-5,7-10,13-14,19H,6,11-12H2,1-2H3/p+1/b23-14+
InChIKeyKFHALNGAAULXTH-OEAKJJBVSA-O
MW384.89 g/mol
LogP2.22
Rot. Bonds6

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

3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium (PubChem CID 9312162) has the molecular formula C21H23ClN3O2+ and a molecular weight of 384.89 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
PubChem CID9312162
Molecular FormulaC21H23ClN3O2+
Molecular Weight384.89 g/mol
Exact Mass384.15
IUPAC Name3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
SMILESC[NH+](C)CCC/N=C/C1C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C21H22ClN3O2/c1-24(2)12-6-11-23-14-19-17-9-3-4-10-18(17)20(26)25(21(19)27)16-8-5-7-15(22)13-16/h3-5,7-10,13-14,19H,6,11-12H2,1-2H3/p+1/b23-14+
InChIKeyKFHALNGAAULXTH-OEAKJJBVSA-O
XLogP2.22
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312174
2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312148
(4S)-2-(3-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639778
2-(3,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7421853
(4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 9312233
(4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 8822029
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7309651
(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 7392601
(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312035
(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7057848
2-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7368067

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium?
The IUPAC name of 3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium (CID 9312162) is 3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium is C[NH+](C)CCC/N=C/C1C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium?
The InChIKey is KFHALNGAAULXTH-OEAKJJBVSA-O. The full InChI is InChI=1S/C21H22ClN3O2/c1-24(2)12-6-11-23-14-19-17-9-3-4-10-18(17)20(26)25(21(19)27)16-8-5-7-15(22)13-16/h3-5,7-10,13-14,19H,6,11-12H2,1-2H3/p+1/b23-14+.
What are the key properties of 3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium?
3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium has a molecular weight of 384.89 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium is sourced from PubChem (CID 9312162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).