1-(1-adamantyl)-4-(2-methyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-(1-adamantyl)-4-(2-methyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-(1-adamantyl)-4-(2-methyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium CAS Name: 1-(1-adamantyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-(1-adamantyl)-4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(1-adamantyl)-4-(2-methyl-5-nitro-phenyl)sulfonyl-piperazin-1-ium Formula: C21H30N3O4S+ MolecularWeight: 420.5456

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C21H29N3O4S/c1-15-2-3-19(24(25)26)11-20(15)29(27,28)23-6-4-22(5-7-23)21-12-16-8-17(13-21)10-18(9-16)14-21/h2-3,11,16-18H,4-10,12-14H2,1H3/p+1