4-[[4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]carbonyl-1,4-diazepan-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[[5-(1,3-benzothiazol-2-yl)-2-thiophenyl]-oxomethyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile IUPAC Name: 4-[[4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]-1,4-diazepan-1-ium-1-yl]methyl]benzonitrile Formula: C25H23N4OS2+ MolecularWeight: 459.60632

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3)CC5=CC=C(C=C5)C#N

Isomeric SMILES

C1C[NH+](CCN(C1)C(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3)CC5=CC=C(C=C5)C#N

InChI

InChI=1S/C25H22N4OS2/c26-16-18-6-8-19(9-7-18)17-28-12-3-13-29(15-14-28)25(30)23-11-10-22(31-23)24-27-20-4-1-2-5-21(20)32-24/h1-2,4-11H,3,12-15,17H2/p+1