benzenesulfonic acid; 4-[3-[(1R,5S)-3-(3,3-dimethyl-2-oxidanylidene-butyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-7-yl]propylamino]benzenecarbonitrile

Systemtic Name: benzenesulfonic acid; 4-[3-[(1R,5S)-3-(3,3-dimethyl-2-oxidanylidene-butyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-7-yl]propylamino]benzenecarbonitrile Openeye Name: benzenesulfonic acid; 4-[3-[(1R,5S)-3-(3,3-dimethyl-2-oxo-butyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-7-yl]propylamino]benzonitrile CAS Name: benzenesulfonic acid; 4-[3-[(1R,5S)-3-(3,3-dimethyl-2-oxobutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-7-yl]propylamino]benzonitrile IUPAC Name: benzenesulfonic acid; 4-[3-[(1R,5S)-3-(3,3-dimethyl-2-oxobutyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-7-yl]propylamino]benzonitrile Traditional Name: besylic acid; 4-[3-[(1R,5S)-3-(2-keto-3,3-dimethyl-butyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-7-yl]propylamino]benzonitrile Formula: C28H38N4O5S MolecularWeight: 542.69012

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)CN1CC2CN(CC(C1)O2)CCCNC3=CC=C(C=C3)C#N.C1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CC(C)(C)C(=O)CN1C[C@H]2CN(C[C@@H](C1)O2)CCCNC3=CC=C(C=C3)C#N.C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C22H32N4O2.C6H6O3S/c1-22(2,3)21(27)16-26-14-19-12-25(13-20(15-26)28-19)10-4-9-24-18-7-5-17(11-23)6-8-18;7-10(8,9)6-4-2-1-3-5-6/h5-8,19-20,24H,4,9-10,12-16H2,1-3H3;1-5H,(H,7,8,9)/t19-,20+;