[5-butyl-6-(ethylamino)-2,6-dimethyl-1-oxidanyl-3-piperazin-1-yl-4-pyridin-2-yl-cyclohexa-2,4-dien-1-yl] methanesulfonate

Systemtic Name: [5-butyl-6-(ethylamino)-2,6-dimethyl-1-oxidanyl-3-piperazin-1-yl-4-pyridin-2-yl-cyclohexa-2,4-dien-1-yl] methanesulfonate Openeye Name: [5-butyl-6-(ethylamino)-1-hydroxy-2,6-dimethyl-3-piperazin-1-yl-4-(2-pyridyl)cyclohexa-2,4-dien-1-yl] methanesulfonate CAS Name: methanesulfonic acid [5-butyl-6-(ethylamino)-1-hydroxy-2,6-dimethyl-3-(1-piperazinyl)-4-(2-pyridinyl)-1-cyclohexa-2,4-dienyl] ester IUPAC Name: [5-butyl-6-(ethylamino)-1-hydroxy-2,6-dimethyl-3-piperazin-1-yl-4-pyridin-2-ylcyclohexa-2,4-dien-1-yl] methanesulfonate Traditional Name: methanesulfonic acid [5-butyl-6-(ethylamino)-1-hydroxy-2,6-dimethyl-3-piperazino-4-(2-pyridyl)cyclohexa-2,4-dien-1-yl] ester Formula: C24H38N4O4S MolecularWeight: 478.64792

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C(C1(C)NCC)(O)OS(=O)(=O)C)C)N2CCNCC2)C3=CC=CC=N3

Isomeric SMILES

CCCCC1=C(C(=C(C(C1(C)NCC)(O)OS(=O)(=O)C)C)N2CCNCC2)C3=CC=CC=N3

InChI

InChI=1S/C24H38N4O4S/c1-6-8-11-19-21(20-12-9-10-13-26-20)22(28-16-14-25-15-17-28)18(3)24(29,32-33(5,30)31)23(19,4)27-7-2/h9-10,12-13,25,27,29H,6-8,11,14-17H2,1-5H3