4-[(11Z)-3-(2-dimethylaminoethyloxy)-11-ethyl-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate

Systemtic Name: 4-[(11Z)-3-(2-dimethylaminoethyloxy)-11-ethyl-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate Openeye Name: 4-[(11Z)-3-(2-dimethylaminoethyloxy)-11-ethyl-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate CAS Name: 4-[(11Z)-3-(2-dimethylaminoethyloxy)-11-ethyl-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate IUPAC Name: 4-[(11Z)-3-(2-dimethylaminoethyloxy)-11-ethyl-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate Traditional Name: 4-[(11Z)-3-(2-dimethylaminoethyloxy)-11-ethyl-6H-benzo[c][1]benzothiocin-12-yl]phenol hydrate Formula: C27H31NO3S MolecularWeight: 449.60494

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C=C(C=C2)OCCN(C)C)SCC3=CC=CC=C31)C4=CC=C(C=C4)O.O

Isomeric SMILES

CC/C/1=C(/C2=C(C=C(C=C2)OCCN(C)C)SCC3=CC=CC=C31)\C4=CC=C(C=C4)O.O

InChI

InChI=1S/C27H29NO2S.H2O/c1-4-23-24-8-6-5-7-20(24)18-31-26-17-22(30-16-15-28(2)3)13-14-25(26)27(23)19-9-11-21(29)12-10-19;/h5-14,17,29H,4,15-16,18H2,1-3H3;1H2/b27-23-;