S-[2-[(1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate chloride

Systemtic Name: S-[2-[(1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate chloride Openeye Name: S-[2-[(1-carbamoyl-2-methyl-butyl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate chloride CAS Name: 4-(1-pyridin-1-iumyl)butanethioic acid S-[2-[[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-oxomethyl]phenyl] ester chloride IUPAC Name: S-[2-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]phenyl] 4-pyridin-1-ium-1-ylbutanethioate chloride Traditional Name: 4-pyridin-1-ium-1-ylbutanethioic acid S-[2-[(1-carbamoyl-2-methyl-butyl)carbamoyl]phenyl] ester chloride Formula: C22H28ClN3O3S MolecularWeight: 449.99402

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)CCC[N+]2=CC=CC=C2.[Cl-]

Isomeric SMILES

CCC(C)C(C(=O)N)NC(=O)C1=CC=CC=C1SC(=O)CCC[N+]2=CC=CC=C2.[Cl-]

InChI

InChI=1S/C22H27N3O3S.ClH/c1-3-16(2)20(21(23)27)24-22(28)17-10-5-6-11-18(17)29-19(26)12-9-15-25-13-7-4-8-14-25;/h4-8,10-11,13-14,16,20H,3,9,12,15H2,1-2H3,(H2-,23,24,27,28);1H