3-[4-[4-(diethylamino)-2-methyl-phenyl]-1,3-benzothiazol-3-ium-3-yl]propanamide

Systemtic Name: 3-[4-[4-(diethylamino)-2-methyl-phenyl]-1,3-benzothiazol-3-ium-3-yl]propanamide Openeye Name: 3-[4-[4-(diethylamino)-2-methyl-phenyl]-1,3-benzothiazol-3-ium-3-yl]propanamide CAS Name: 3-[4-[4-(diethylamino)-2-methylphenyl]-1,3-benzothiazol-3-ium-3-yl]propanamide IUPAC Name: 3-[4-[4-(diethylamino)-2-methylphenyl]-1,3-benzothiazol-3-ium-3-yl]propanamide Traditional Name: 3-[4-[4-(diethylamino)-2-methyl-phenyl]-1,3-benzothiazol-3-ium-3-yl]propionamide Formula: C21H26N3OS+ MolecularWeight: 368.51564

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC(=C(C=C1)C2=C3C(=CC=C2)SC=[N+]3CCC(=O)N)C

Isomeric SMILES

CCN(CC)C1=CC(=C(C=C1)C2=C3C(=CC=C2)SC=[N+]3CCC(=O)N)C

InChI

InChI=1S/C21H25N3OS/c1-4-23(5-2)16-9-10-17(15(3)13-16)18-7-6-8-19-21(18)24(14-26-19)12-11-20(22)25/h6-10,13-14H,4-5,11-12H2,1-3H3,(H-,22,25)/p+1