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HZG

Summary
Name:1-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
Formula:C21 H20 N2 O S
Formal charge:2
Formula weight:348.461 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-methyl-4-{[3-(2-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]methyl}quinolin-1-ium
OpenEye OEToolkits2.0.61-[2-[(1-methylquinolin-1-ium-4-yl)methyl]-1,3-benzothiazol-3-ium-3-yl]propan-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3cc(Cc1[n+](CC(C)=O)c2c(s1)cccc2)c4c([n+]3C)cccc4
InChIInChI1.03InChI=1S/C21H20N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-12H,13-14H2,1-2H3/q+2
InChIKeyInChI1.03HTPXDOYVWJQKFJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
SMILESCACTVS3.385CC(=O)C[n+]1c(Cc2cc[n+](C)c3ccccc23)sc4ccccc14
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(=O)C[n+]1c2ccccc2sc1Cc3cc[n+](c4c3cccc4)C
SMILESOpenEye OEToolkits2.0.6CC(=O)C[n+]1c2ccccc2sc1Cc3cc[n+](c4c3cccc4)C

218853

PDB entries from 2024-04-24

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