N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide

C17H13Cl2N2O+ — CID 8829211

IUPACN-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2N2O/c18-15-6-5-14(9-16(15)19)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h1-10H,11H2/p+1
InChIKeyJLCLCRXJLFSSMD-UHFFFAOYSA-O
MW332.21 g/mol
LogP4.07
Rot. Bonds3

About N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide

N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide (PubChem CID 8829211) has the molecular formula C17H13Cl2N2O+ and a molecular weight of 332.21 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide
PubChem CID8829211
Molecular FormulaC17H13Cl2N2O+
Molecular Weight332.21 g/mol
Exact Mass331.04
IUPAC NameN-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H12Cl2N2O/c18-15-6-5-14(9-16(15)19)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h1-10H,11H2/p+1
InChIKeyJLCLCRXJLFSSMD-UHFFFAOYSA-O
XLogP4.07
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-isoquinolin-2-ium-2-ylacetamide;hydrobromide
CID 126958312
2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide
CID 8829241
N-(3,4-dichlorophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878083
2-(3-hydroxypyridin-1-ium-1-yl)-N-naphthalen-2-ylacetamide
CID 8751051
N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8829312
2-(3,4-dichlorophenyl)-N-naphthalen-2-ylacetamide
CID 7900527
N-(3,4-dichlorophenyl)-3,3-diphenylpropanamide
CID 1019297
2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4130643
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
N'-(2,6-dichlorophenyl)-N-(3,4-dichlorophenyl)propanediamide
CID 108956848
2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide
CID 8828745
N-(3,4-dichlorophenyl)-2-phenylsulfanylacetamide
CID 767057

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide (CID 8829211) is N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide is O=C(C[n+]1ccc2ccccc2c1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide?
The InChIKey is JLCLCRXJLFSSMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H12Cl2N2O/c18-15-6-5-14(9-16(15)19)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h1-10H,11H2/p+1.
What are the key properties of N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide?
N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide has a molecular weight of 332.21 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-isoquinolin-2-ium-2-ylacetamide is sourced from PubChem (CID 8829211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).