N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[(4-oxidanylidene-3-phenyl-4aH-quinazolin-3-ium-2-yl)sulfanyl]ethanamide

Systemtic Name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[(4-oxidanylidene-3-phenyl-4aH-quinazolin-3-ium-2-yl)sulfanyl]ethanamide Openeye Name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[(4-oxo-3-phenyl-4aH-quinazolin-3-ium-2-yl)sulfanyl]acetamide CAS Name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[(4-oxo-3-phenyl-4aH-quinazolin-3-ium-2-yl)thio]acetamide IUPAC Name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[(4-oxo-3-phenyl-4aH-quinazolin-3-ium-2-yl)sulfanyl]acetamide Traditional Name: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[(4-keto-3-phenyl-4aH-quinazolin-3-ium-2-yl)thio]acetamide Formula: C27H26N3O4S+ MolecularWeight: 488.57804

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC2=C(C=C1)OCCCO2)NC(=O)CSC3=[N+](C(=O)C4C=CC=CC4=N3)C5=CC=CC=C5

Isomeric SMILES

CC(C1=CC2=C(C=C1)OCCCO2)NC(=O)CSC3=[N+](C(=O)C4C=CC=CC4=N3)C5=CC=CC=C5

InChI

InChI=1S/C27H25N3O4S/c1-18(19-12-13-23-24(16-19)34-15-7-14-33-23)28-25(31)17-35-27-29-22-11-6-5-10-21(22)26(32)30(27)20-8-3-2-4-9-20/h2-6,8-13,16,18,21H,7,14-15,17H2,1H3/p+1