N-[3-(azepan-1-ium-1-yl)propyl]-4-[(6-bromanyl-4-oxidanylidene-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide

Systemtic Name: N-[3-(azepan-1-ium-1-yl)propyl]-4-[(6-bromanyl-4-oxidanylidene-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide Openeye Name: N-[3-(azepan-1-ium-1-yl)propyl]-4-[(6-bromo-4-oxo-2-thioxo-1H-quinazolin-3-yl)methyl]benzamide CAS Name: N-[3-(1-azepan-1-iumyl)propyl]-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide IUPAC Name: N-[3-(azepan-1-ium-1-yl)propyl]-4-[(6-bromo-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]benzamide Traditional Name: N-[3-(azepan-1-ium-1-yl)propyl]-4-[(6-bromo-4-keto-2-thioxo-1H-quinazolin-3-yl)methyl]benzamide Formula: C25H30BrN4O2S+ MolecularWeight: 530.5003

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CCCNC(=O)C2=CC=C(C=C2)CN3C(=O)C4=C(C=CC(=C4)Br)NC3=S

Isomeric SMILES

C1CCC[NH+](CC1)CCCNC(=O)C2=CC=C(C=C2)CN3C(=O)C4=C(C=CC(=C4)Br)NC3=S

InChI

InChI=1S/C25H29BrN4O2S/c26-20-10-11-22-21(16-20)24(32)30(25(33)28-22)17-18-6-8-19(9-7-18)23(31)27-12-5-15-29-13-3-1-2-4-14-29/h6-11,16H,1-5,12-15,17H2,(H,27,31)(H,28,33)/p+1