2-(1,3-benzothiazol-2-yl)-4-[1-(2-morpholin-4-ium-4-ylethylamino)ethylidene]-5-propyl-pyrazol-3-one

Systemtic Name: 2-(1,3-benzothiazol-2-yl)-4-[1-(2-morpholin-4-ium-4-ylethylamino)ethylidene]-5-propyl-pyrazol-3-one Openeye Name: 2-(1,3-benzothiazol-2-yl)-4-[1-(2-morpholin-4-ium-4-ylethylamino)ethylidene]-5-propyl-pyrazol-3-one CAS Name: 2-(1,3-benzothiazol-2-yl)-4-[1-[2-(4-morpholin-4-iumyl)ethylamino]ethylidene]-5-propyl-3-pyrazolone IUPAC Name: 2-(1,3-benzothiazol-2-yl)-4-[1-(2-morpholin-4-ium-4-ylethylamino)ethylidene]-5-propylpyrazol-3-one Traditional Name: 2-(1,3-benzothiazol-2-yl)-4-[1-(2-morpholin-4-ium-4-ylethylamino)ethylidene]-5-propyl-2-pyrazolin-3-one Formula: C21H28N5O2S+ MolecularWeight: 414.54432

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=O)C1=C(C)NCC[NH+]2CCOCC2)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CCCC1=NN(C(=O)C1=C(C)NCC[NH+]2CCOCC2)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H27N5O2S/c1-3-6-17-19(15(2)22-9-10-25-11-13-28-14-12-25)20(27)26(24-17)21-23-16-7-4-5-8-18(16)29-21/h4-5,7-8,22H,3,6,9-14H2,1-2H3/p+1