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

Systemtic Name: S-[2-[[4-[(2-azanyl-2-oxidanylidene-ethyl)carbamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Openeye Name: S-[2-[[4-[(2-amino-2-oxo-ethyl)carbamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[4-[[(2-amino-2-oxoethyl)amino]-oxomethyl]anilino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[4-[(2-amino-2-keto-ethyl)carbamoyl]phenyl]carbamoyl]phenyl] ester Formula: C26H27N4O4S+ MolecularWeight: 491.58198

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)NCC(=O)N

Isomeric SMILES

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NC3=CC=C(C=C3)C(=O)NCC(=O)N

InChI

InChI=1S/C26H26N4O4S/c27-23(31)18-28-25(33)19-11-13-20(14-12-19)29-26(34)21-8-2-3-9-22(21)35-24(32)10-4-7-17-30-15-5-1-6-16-30/h1-3,5-6,8-9,11-16H,4,7,10,17-18H2,(H3-,27,28,29,31,33,34)/p+1