S-[2-[(4-azanyl-4-oxidanylidene-butyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Systemtic Name: S-[2-[(4-azanyl-4-oxidanylidene-butyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Openeye Name: S-[2-[(4-amino-4-oxo-butyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[(4-amino-4-oxobutyl)amino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[(4-amino-4-oxobutyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[(4-amino-4-keto-butyl)carbamoyl]phenyl] ester Formula: C21H26N3O3S+ MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NCCCC(=O)N

Isomeric SMILES

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NCCCC(=O)N

InChI

InChI=1S/C21H25N3O3S/c22-19(25)11-8-13-23-21(27)17-9-2-3-10-18(17)28-20(26)12-4-7-16-24-14-5-1-6-15-24/h1-3,5-6,9-10,14-15H,4,7-8,11-13,16H2,(H2-,22,23,25,27)/p+1