1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloranyl-3-nitro-phenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloranyl-3-nitro-phenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-3-nitro-phenyl)sulfonyl-piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(4-chloro-3-nitro-phenyl)sulfonyl-4-piperonyl-piperazin-4-ium Formula: C18H19ClN3O6S+ MolecularWeight: 440.87796

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC(=C(C=C4)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=CC(=C(C=C4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C18H18ClN3O6S/c19-15-3-2-14(10-16(15)22(23)24)29(25,26)21-7-5-20(6-8-21)11-13-1-4-17-18(9-13)28-12-27-17/h1-4,9-10H,5-8,11-12H2/p+1