4-[[4-[6-(4-oxidanylidene-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[6-(4-oxidanylidene-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[6-(4-oxo-2-thioxo-1H-quinazolin-3-yl)hexanoyl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[1-oxo-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[6-(4-keto-2-thioxo-1H-quinazolin-3-yl)hexanoyl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C26H30N5O2S+ MolecularWeight: 476.6137

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H29N5O2S/c27-18-20-9-11-21(12-10-20)19-29-14-16-30(17-15-29)24(32)8-2-1-5-13-31-25(33)22-6-3-4-7-23(22)28-26(31)34/h3-4,6-7,9-12H,1-2,5,8,13-17,19H2,(H,28,34)/p+1