7-chloranyl-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-1-oxidanidyl-3H-1,4-benzodiazepin-1-ium-2-one dihydrate

Systemtic Name: 7-chloranyl-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-1-oxidanidyl-3H-1,4-benzodiazepin-1-ium-2-one dihydrate Openeye Name: 7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-1-oxido-3H-1,4-benzodiazepin-1-ium-2-one dihydrate CAS Name: 7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-1-oxido-3H-1,4-benzodiazepin-1-ium-2-one dihydrate IUPAC Name: 7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-1-oxido-3H-1,4-benzodiazepin-1-ium-2-one dihydrate Traditional Name: 7-chloro-1-(2-diethylaminoethyl)-5-(2-fluorophenyl)-1-oxido-3H-1,4-benzodiazepin-1-ium-2-one dihydrate Formula: C21H27ClFN3O4 MolecularWeight: 439.908183

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CC[N+]1(C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F)[O-].O.O

Isomeric SMILES

CCN(CC)CC[N+]1(C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F)[O-].O.O

InChI

InChI=1S/C21H23ClFN3O2.2H2O/c1-3-25(4-2)11-12-26(28)19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23;;/h5-10,13H,3-4,11-12,14H2,1-2H3;2*1H2