(2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide

C18H15Cl2N2O+ — CID 8828976

IUPAC(2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
SMILESC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[n+]1ccc2ccccc2c1
InChIInChI=1S/C18H14Cl2N2O/c1-12(18(23)21-17-10-15(19)6-7-16(17)20)22-9-8-13-4-2-3-5-14(13)11-22/h2-12H,1H3/p+1/t12-/m0/s1
InChIKeyFSMLWGLWSAJSOX-LBPRGKRZSA-O
MW346.24 g/mol
LogP4.63
Rot. Bonds3

About (2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide

(2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide (PubChem CID 8828976) has the molecular formula C18H15Cl2N2O+ and a molecular weight of 346.24 g/mol. Its IUPAC name is (2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
PubChem CID8828976
Molecular FormulaC18H15Cl2N2O+
Molecular Weight346.24 g/mol
Exact Mass345.06
IUPAC Name(2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
SMILESC[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[n+]1ccc2ccccc2c1
InChIInChI=1S/C18H14Cl2N2O/c1-12(18(23)21-17-10-15(19)6-7-16(17)20)22-9-8-13-4-2-3-5-14(13)11-22/h2-12H,1H3/p+1/t12-/m0/s1
InChIKeyFSMLWGLWSAJSOX-LBPRGKRZSA-O
XLogP4.63
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 54.63
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

(2R)-N-(3-chlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828594
(2R)-2-(4-benzoylpyridin-1-ium-1-yl)-N-(2,5-dichlorophenyl)propanamide
CID 8858648
(2S)-N-(2,5-dichlorophenyl)-2-(4-propylpyridin-1-ium-1-yl)propanamide
CID 8877484
(2S)-2-bromo-N-(2,5-dichlorophenyl)propanamide
CID 94831435
(2R)-N-(2,5-dichlorophenyl)-2-phenylsulfanylpropanamide
CID 2501549
(2R)-N-(2,5-dichlorophenyl)-2-phenoxypropanamide
CID 7723452
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(2,5-dichlorophenyl)acetamide
CID 9306788
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-isoquinolin-2-ium-2-ylpropanamide
CID 8828960
(2S)-N-(2,5-dichlorophenyl)-2-(5-ethyl-2-methylpyridin-1-ium-1-yl)propanamide
CID 8861932
3-amino-N-(2,5-dichlorophenyl)-2-methyl-3-phenylpropanamide
CID 80546727
N-(2,5-dichlorophenyl)-2-(2-hydroxyethylamino)propanamide
CID 82358493
N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2916493

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
The IUPAC name of (2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide (CID 8828976) is (2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide.
What is the SMILES notation for (2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
The canonical SMILES for (2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide is C[C@@H](C(=O)Nc1cc(Cl)ccc1Cl)[n+]1ccc2ccccc2c1.
What is the InChIKey of (2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
The InChIKey is FSMLWGLWSAJSOX-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H14Cl2N2O/c1-12(18(23)21-17-10-15(19)6-7-16(17)20)22-9-8-13-4-2-3-5-14(13)11-22/h2-12H,1H3/p+1/t12-/m0/s1.
What are the key properties of (2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide?
(2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide has a molecular weight of 346.24 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,5-dichlorophenyl)-2-isoquinolin-2-ium-2-ylpropanamide is sourced from PubChem (CID 8828976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).