2-[4-[(2-chloranyl-7-methylsulfanyl-quinolin-3-yl)methyl]piperazin-4-ium-1-yl]phenol

Systemtic Name: 2-[4-[(2-chloranyl-7-methylsulfanyl-quinolin-3-yl)methyl]piperazin-4-ium-1-yl]phenol Openeye Name: 2-[4-[(2-chloro-7-methylsulfanyl-3-quinolyl)methyl]piperazin-4-ium-1-yl]phenol CAS Name: 2-[4-[[2-chloro-7-(methylthio)-3-quinolinyl]methyl]-1-piperazin-4-iumyl]phenol IUPAC Name: 2-[4-[(2-chloro-7-methylsulfanylquinolin-3-yl)methyl]piperazin-4-ium-1-yl]phenol Traditional Name: 2-[4-[[2-chloro-7-(methylthio)-3-quinolyl]methyl]piperazin-4-ium-1-yl]phenol Formula: C21H23ClN3OS+ MolecularWeight: 400.94482

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=NC(=C(C=C2C=C1)C[NH+]3CCN(CC3)C4=CC=CC=C4O)Cl

Isomeric SMILES

CSC1=CC2=NC(=C(C=C2C=C1)C[NH+]3CCN(CC3)C4=CC=CC=C4O)Cl

InChI

InChI=1S/C21H22ClN3OS/c1-27-17-7-6-15-12-16(21(22)23-18(15)13-17)14-24-8-10-25(11-9-24)19-4-2-3-5-20(19)26/h2-7,12-13,26H,8-11,14H2,1H3/p+1