3-[(4-tert-butylphenyl)-dimethyl-azaniumyl]propyl-(5-chloranyl-2-phenylsulfanyl-phenyl)azanide

Systemtic Name: 3-[(4-tert-butylphenyl)-dimethyl-azaniumyl]propyl-(5-chloranyl-2-phenylsulfanyl-phenyl)azanide Openeye Name: 3-[(4-tert-butylphenyl)-dimethyl-ammonio]propyl-(5-chloro-2-phenylsulfanyl-phenyl)azanide CAS Name: 3-[(4-tert-butylphenyl)-dimethylammonio]propyl-[5-chloro-2-(phenylthio)phenyl]azanide IUPAC Name: 3-[(4-tert-butylphenyl)-dimethylazaniumyl]propyl-(5-chloro-2-phenylsulfanylphenyl)azanide Traditional Name: 3-[(4-tert-butylphenyl)-dimethyl-ammonio]propyl-[5-chloro-2-(phenylthio)phenyl]azanide Formula: C27H33ClN2S MolecularWeight: 453.08232

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)[N+](C)(C)CCC[N-]C2=C(C=CC(=C2)Cl)SC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)[N+](C)(C)CCC[N-]C2=C(C=CC(=C2)Cl)SC3=CC=CC=C3

InChI

InChI=1S/C27H33ClN2S/c1-27(2,3)21-12-15-23(16-13-21)30(4,5)19-9-18-29-25-20-22(28)14-17-26(25)31-24-10-7-6-8-11-24/h6-8,10-17,20H,9,18-19H2,1-5H3