S-[2-[(1-azanyl-1-oxidanylidene-propan-2-yl)carbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate

Systemtic Name: S-[2-[(1-azanyl-1-oxidanylidene-propan-2-yl)carbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate Openeye Name: S-[2-[(2-amino-1-methyl-2-oxo-ethyl)carbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate CAS Name: 6-(1-pyridin-1-iumyl)hexanethioic acid S-[2-[[(1-amino-1-oxopropan-2-yl)amino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]phenyl] 6-pyridin-1-ium-1-ylhexanethioate Traditional Name: 6-pyridin-1-ium-1-ylhexanethioic acid S-[2-[(2-amino-2-keto-1-methyl-ethyl)carbamoyl]phenyl] ester Formula: C21H26N3O3S+ MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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