3-[6-oxidanylidene-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]hexyl]-2-sulfanylidene-1H-quinazolin-4-one

Systemtic Name: 3-[6-oxidanylidene-6-[4-(phenylmethyl)piperazin-4-ium-1-yl]hexyl]-2-sulfanylidene-1H-quinazolin-4-one Openeye Name: 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxo-hexyl]-2-thioxo-1H-quinazolin-4-one CAS Name: 3-[6-oxo-6-[4-(phenylmethyl)-1-piperazin-4-iumyl]hexyl]-2-sulfanylidene-1H-quinazolin-4-one IUPAC Name: 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-oxohexyl]-2-sulfanylidene-1H-quinazolin-4-one Traditional Name: 3-[6-(4-benzylpiperazin-4-ium-1-yl)-6-keto-hexyl]-2-thioxo-1H-quinazolin-4-one Formula: C25H31N4O2S+ MolecularWeight: 451.60424

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CCCCCN3C(=O)C4=CC=CC=C4NC3=S

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CCCCCN3C(=O)C4=CC=CC=C4NC3=S

InChI

InChI=1S/C25H30N4O2S/c30-23(28-17-15-27(16-18-28)19-20-9-3-1-4-10-20)13-5-2-8-14-29-24(31)21-11-6-7-12-22(21)26-25(29)32/h1,3-4,6-7,9-12H,2,5,8,13-19H2,(H,26,32)/p+1