S-[2-[[1,4-bis(azanyl)-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide

Systemtic Name: S-[2-[[1,4-bis(azanyl)-1,4-bis(oxidanylidene)butan-2-yl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Openeye Name: S-[2-[(3-amino-1-carbamoyl-3-oxo-propyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[(1,4-diamino-1,4-dioxobutan-2-yl)amino]-oxomethyl]phenyl] ester bromide IUPAC Name: S-[2-[(1,4-diamino-1,4-dioxobutan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate bromide Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[(3-amino-1-carbamoyl-3-keto-propyl)carbamoyl]phenyl] ester bromide Formula: C21H25BrN4O4S MolecularWeight: 509.4166

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N4O4S.BrH/c22-18(26)14-16(20(23)28)24-21(29)15-8-2-3-9-17(15)30-19(27)10-4-7-13-25-11-5-1-6-12-25;/h1-3,5-6,8-9,11-12,16H,4,7,10,13-14H2,(H4-,22,23,24,26,28,29);1H