S-[2-[(1-azanyl-2-methyl-1-oxidanylidene-propan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Systemtic Name: S-[2-[(1-azanyl-2-methyl-1-oxidanylidene-propan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Openeye Name: S-[2-[(2-amino-1,1-dimethyl-2-oxo-ethyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[(2-amino-2-keto-1,1-dimethyl-ethyl)carbamoyl]phenyl] ester Formula: C21H26N3O3S+ MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)CCCC[N+]2=CC=CC=C2

Isomeric SMILES

CC(C)(C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)CCCC[N+]2=CC=CC=C2

InChI

InChI=1S/C21H25N3O3S/c1-21(2,20(22)27)23-19(26)16-10-4-5-11-17(16)28-18(25)12-6-9-15-24-13-7-3-8-14-24/h3-5,7-8,10-11,13-14H,6,9,12,15H2,1-2H3,(H2-,22,23,26,27)/p+1