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

Systemtic Name: S-[2-[(5-azanyl-5-oxidanylidene-pentyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Openeye Name: S-[2-[(5-amino-5-oxo-pentyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[(5-amino-5-oxopentyl)amino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[(5-amino-5-oxopentyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[(5-amino-5-keto-pentyl)carbamoyl]phenyl] ester Formula: C22H28N3O3S+ MolecularWeight: 414.54102

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N3O3S/c23-20(26)12-4-6-14-24-22(28)18-10-2-3-11-19(18)29-21(27)13-5-9-17-25-15-7-1-8-16-25/h1-3,7-8,10-11,15-16H,4-6,9,12-14,17H2,(H2-,23,24,26,28)/p+1