S-[2-[[4-[(3-azanyl-3-oxidanylidene-propyl)carbamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Systemtic Name: S-[2-[[4-[(3-azanyl-3-oxidanylidene-propyl)carbamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Openeye Name: S-[2-[[4-[(3-amino-3-oxo-propyl)carbamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[4-[[(3-amino-3-oxopropyl)amino]-oxomethyl]anilino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[[4-[(3-amino-3-oxopropyl)carbamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[[4-[(3-amino-3-keto-propyl)carbamoyl]phenyl]carbamoyl]phenyl] ester Formula: C27H29N4O4S+ MolecularWeight: 505.60856

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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)NCCC(=O)N

Isomeric SMILES

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

InChI

InChI=1S/C27H28N4O4S/c28-24(32)15-16-29-26(34)20-11-13-21(14-12-20)30-27(35)22-8-2-3-9-23(22)36-25(33)10-4-7-19-31-17-5-1-6-18-31/h1-3,5-6,8-9,11-14,17-18H,4,7,10,15-16,19H2,(H3-,28,29,30,32,34,35)/p+1