[2-(4-methylphenyl)sulfanyl-5-nitro-phenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium

Systemtic Name: [2-(4-methylphenyl)sulfanyl-5-nitro-phenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium Openeye Name: 3-morpholin-4-ium-4-ylpropyl-[[5-nitro-2-(p-tolylsulfanyl)phenyl]methyl]ammonium CAS Name: [2-[(4-methylphenyl)thio]-5-nitrophenyl]methyl-[3-(4-morpholin-4-iumyl)propyl]ammonium IUPAC Name: [2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methyl-(3-morpholin-4-ium-4-ylpropyl)azanium Traditional Name: 3-morpholin-4-ium-4-ylpropyl-[5-nitro-2-(p-tolylthio)benzyl]ammonium Formula: C21H29N3O3S+2 MolecularWeight: 403.53826

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])C[NH2+]CCC[NH+]3CCOCC3

Isomeric SMILES

CC1=CC=C(C=C1)SC2=C(C=C(C=C2)[N+](=O)[O-])C[NH2+]CCC[NH+]3CCOCC3

InChI

InChI=1S/C21H27N3O3S/c1-17-3-6-20(7-4-17)28-21-8-5-19(24(25)26)15-18(21)16-22-9-2-10-23-11-13-27-14-12-23/h3-8,15,22H,2,9-14,16H2,1H3/p+2