6-bromanyl-3-[4-oxidanylidene-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butyl]-2-sulfanylidene-quinazolin-4-olate

Systemtic Name: 6-bromanyl-3-[4-oxidanylidene-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butyl]-2-sulfanylidene-quinazolin-4-olate Openeye Name: 6-bromo-3-[4-oxo-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butyl]-2-thioxo-quinazolin-4-olate CAS Name: 6-bromo-3-[4-oxo-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]butyl]-2-sulfanylidene-4-quinazolinolate IUPAC Name: 6-bromo-3-[4-oxo-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butyl]-2-sulfanylidenequinazolin-4-olate Traditional Name: 6-bromo-3-[4-keto-4-(4-pyridin-1-ium-2-ylpiperazino)butyl]-2-thioxo-quinazolin-4-olate Formula: C21H22BrN5O2S MolecularWeight: 488.40068

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CCCN3C(=C4C=C(C=CC4=NC3=S)Br)[O-]

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CCCN3C(=C4C=C(C=CC4=NC3=S)Br)[O-]

InChI

InChI=1S/C21H22BrN5O2S/c22-15-6-7-17-16(14-15)20(29)27(21(30)24-17)9-3-5-19(28)26-12-10-25(11-13-26)18-4-1-2-8-23-18/h1-2,4,6-8,14,29H,3,5,9-13H2