3-[3-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]propyl]-7-methoxycarbonyl-2-sulfanylidene-quinazolin-4-olate

Systemtic Name: 3-[3-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]propyl]-7-methoxycarbonyl-2-sulfanylidene-quinazolin-4-olate Openeye Name: 3-[3-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]propyl]-7-methoxycarbonyl-2-thioxo-quinazolin-4-olate CAS Name: 3-[3-[4-(2,5-dimethylphenyl)-1-piperazin-1-iumyl]propyl]-7-methoxycarbonyl-2-sulfanylidene-4-quinazolinolate IUPAC Name: 3-[3-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]propyl]-7-methoxycarbonyl-2-sulfanylidenequinazolin-4-olate Traditional Name: 7-carbomethoxy-3-[3-[4-(2,5-dimethylphenyl)piperazin-1-ium-1-yl]propyl]-2-thioxo-quinazolin-4-olate Formula: C25H30N4O3S MolecularWeight: 466.5957

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)N2CC[NH+](CC2)CCCN3C(=C4C=CC(=CC4=NC3=S)C(=O)OC)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)N2CC[NH+](CC2)CCCN3C(=C4C=CC(=CC4=NC3=S)C(=O)OC)[O-]

InChI

InChI=1S/C25H30N4O3S/c1-17-5-6-18(2)22(15-17)28-13-11-27(12-14-28)9-4-10-29-23(30)20-8-7-19(24(31)32-3)16-21(20)26-25(29)33/h5-8,15-16,30H,4,9-14H2,1-3H3