3-[1,3-benzothiazol-2-yl-(4-ethylsulfanylphenyl)carbonyl-amino]propyl-dimethyl-azanium

Systemtic Name: 3-[1,3-benzothiazol-2-yl-(4-ethylsulfanylphenyl)carbonyl-amino]propyl-dimethyl-azanium Openeye Name: 3-[1,3-benzothiazol-2-yl-(4-ethylsulfanylbenzoyl)amino]propyl-dimethyl-ammonium CAS Name: 3-[1,3-benzothiazol-2-yl-[[4-(ethylthio)phenyl]-oxomethyl]amino]propyl-dimethylammonium IUPAC Name: 3-[1,3-benzothiazol-2-yl-(4-ethylsulfanylbenzoyl)amino]propyl-dimethylazanium Traditional Name: 3-[1,3-benzothiazol-2-yl-[4-(ethylthio)benzoyl]amino]propyl-dimethyl-ammonium Formula: C21H26N3OS2+ MolecularWeight: 400.58064

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=CC=C(C=C1)C(=O)N(CCC[NH+](C)C)C2=NC3=CC=CC=C3S2

Isomeric SMILES

CCSC1=CC=C(C=C1)C(=O)N(CCC[NH+](C)C)C2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H25N3OS2/c1-4-26-17-12-10-16(11-13-17)20(25)24(15-7-14-23(2)3)21-22-18-8-5-6-9-19(18)27-21/h5-6,8-13H,4,7,14-15H2,1-3H3/p+1