5-[3-azanyl-1-(4-bromophenyl)-2-cyano-3-sulfanylidene-propyl]-2,2-dimethyl-6-oxidanylidene-1,3-dioxin-4-olate; 4-methylmorpholin-4-ium

Systemtic Name: 5-[3-azanyl-1-(4-bromophenyl)-2-cyano-3-sulfanylidene-propyl]-2,2-dimethyl-6-oxidanylidene-1,3-dioxin-4-olate; 4-methylmorpholin-4-ium Openeye Name: 5-[3-amino-1-(4-bromophenyl)-2-cyano-3-thioxo-propyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate; 4-methylmorpholin-4-ium CAS Name: 5-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate; 4-methylmorpholin-4-ium IUPAC Name: 5-[3-amino-1-(4-bromophenyl)-2-cyano-3-sulfanylidenepropyl]-2,2-dimethyl-6-oxo-1,3-dioxin-4-olate; 4-methylmorpholin-4-ium Traditional Name: 5-[3-amino-1-(4-bromophenyl)-2-cyano-3-thioxo-propyl]-6-keto-2,2-dimethyl-1,3-dioxin-4-olate; 4-methylmorpholin-4-ium Formula: C21H26BrN3O5S MolecularWeight: 512.41724

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Descriptors Computed from Structure

Canonical SMILES:

CC1(OC(=C(C(=O)O1)C(C2=CC=C(C=C2)Br)C(C#N)C(=S)N)[O-])C.C[NH+]1CCOCC1

Isomeric SMILES

CC1(OC(=C(C(=O)O1)C(C2=CC=C(C=C2)Br)C(C#N)C(=S)N)[O-])C.C[NH+]1CCOCC1

InChI

InChI=1S/C16H15BrN2O4S.C5H11NO/c1-16(2)22-14(20)12(15(21)23-16)11(10(7-18)13(19)24)8-3-5-9(17)6-4-8;1-6-2-4-7-5-3-6/h3-6,10-11,20H,1-2H3,(H2,19,24);2-5H2,1H3