2-[[(2S)-2-acetamido-3-(3-nitrophenyl)sulfanyl-propanoyl]-(phenylmethyl)amino]ethyl-dimethyl-azanium

Systemtic Name: 2-[[(2S)-2-acetamido-3-(3-nitrophenyl)sulfanyl-propanoyl]-(phenylmethyl)amino]ethyl-dimethyl-azanium Openeye Name: 2-[[(2S)-2-acetamido-3-(3-nitrophenyl)sulfanyl-propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium CAS Name: 2-[[(2S)-2-acetamido-3-[(3-nitrophenyl)thio]-1-oxopropyl]-(phenylmethyl)amino]ethyl-dimethylammonium IUPAC Name: 2-[[(2S)-2-acetamido-3-(3-nitrophenyl)sulfanylpropanoyl]-benzylamino]ethyl-dimethylazanium Traditional Name: 2-[[(2S)-2-acetamido-3-[(3-nitrophenyl)thio]propanoyl]-benzyl-amino]ethyl-dimethyl-ammonium Formula: C22H29N4O4S+ MolecularWeight: 445.55506

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC=CC(=C1)[N+](=O)[O-])C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2

Isomeric SMILES

CC(=O)N[C@H](CSC1=CC=CC(=C1)[N+](=O)[O-])C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2

InChI

InChI=1S/C22H28N4O4S/c1-17(27)23-21(16-31-20-11-7-10-19(14-20)26(29)30)22(28)25(13-12-24(2)3)15-18-8-5-4-6-9-18/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,23,27)/p+1/t21-/m1/s1