bromanylmethane; 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; dihydrate

Systemtic Name: bromanylmethane; 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; dihydrate Openeye Name: bromomethane; 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; dihydrate CAS Name: bromomethane; 3-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; dihydrate IUPAC Name: bromomethane; 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; dihydrate Traditional Name: bromomethane; 3-[(4-methylpiperazino)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one; dihydrate Formula: C23H35Br2N3O3S MolecularWeight: 593.4153

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)CC2C(SC3=CC=CC=C3NC2=O)C4=CC=CC=C4.CBr.CBr.O.O

Isomeric SMILES

CN1CCN(CC1)CC2C(SC3=CC=CC=C3NC2=O)C4=CC=CC=C4.CBr.CBr.O.O

InChI

InChI=1S/C21H25N3OS.2CH3Br.2H2O/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25;2*1-2;;/h2-10,17,20H,11-15H2,1H3,(H,22,25);2*1H3;2*1H2