S-[2-[[1,5-bis(azanyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide

Systemtic Name: S-[2-[[1,5-bis(azanyl)-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-[(4-amino-1-carbamoyl-4-oxo-butyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[(1,5-diamino-1,5-dioxopentan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[(4-amino-1-carbamoyl-4-keto-butyl)carbamoyl]phenyl] ester bromide Formula: C22H27BrN4O4S MolecularWeight: 523.44318

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NC(CCC(=O)N)C(=O)N.[Br-]

Isomeric SMILES

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NC(CCC(=O)N)C(=O)N.[Br-]

InChI

InChI=1S/C22H26N4O4S.BrH/c23-19(27)12-11-17(21(24)29)25-22(30)16-8-2-3-9-18(16)31-20(28)10-4-7-15-26-13-5-1-6-14-26;/h1-3,5-6,8-9,13-14,17H,4,7,10-12,15H2,(H4-,23,24,25,27,29,30);1H