2-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanyl-3-phenyl-quinazolin-4-one

Systemtic Name: 2-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]sulfanyl-3-phenyl-quinazolin-4-one Openeye Name: 2-[2-[4-(m-tolylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]sulfanyl-3-phenyl-quinazolin-4-one CAS Name: 2-[[2-[4-[(3-methylphenyl)methyl]-1-piperazin-4-iumyl]-2-oxoethyl]thio]-3-phenyl-4-quinazolinone IUPAC Name: 2-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one Traditional Name: 2-[[2-keto-2-[4-(3-methylbenzyl)piperazin-4-ium-1-yl]ethyl]thio]-3-phenyl-quinazolin-4-one Formula: C28H29N4O2S+ MolecularWeight: 485.62046

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)C(=O)CSC3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5

InChI

InChI=1S/C28H28N4O2S/c1-21-8-7-9-22(18-21)19-30-14-16-31(17-15-30)26(33)20-35-28-29-25-13-6-5-12-24(25)27(34)32(28)23-10-3-2-4-11-23/h2-13,18H,14-17,19-20H2,1H3/p+1