[2-[2-[(5-bromanyl-1-propyl-pyridin-1-ium-3-yl)carbonyl-phenyl-amino]ethoxycarbonylamino]-1-phenyl-ethyl] ethanoate chloride

Systemtic Name: [2-[2-[(5-bromanyl-1-propyl-pyridin-1-ium-3-yl)carbonyl-phenyl-amino]ethoxycarbonylamino]-1-phenyl-ethyl] ethanoate chloride Openeye Name: [2-[2-(N-(5-bromo-1-propyl-pyridin-1-ium-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenyl-ethyl] acetate chloride CAS Name: acetic acid [2-[[2-(N-[(5-bromo-1-propyl-3-pyridin-1-iumyl)-oxomethyl]anilino)ethoxy-oxomethyl]amino]-1-phenylethyl] ester chloride IUPAC Name: [2-[2-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenylethyl] acetate chloride Traditional Name: acetic acid [2-[2-(N-(5-bromo-1-propyl-pyridin-1-ium-3-carbonyl)anilino)ethoxycarbonylamino]-1-phenyl-ethyl] ester chloride Formula: C28H31BrClN3O5 MolecularWeight: 604.91984

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=CC(=CC(=C1)Br)C(=O)N(CCOC(=O)NCC(C2=CC=CC=C2)OC(=O)C)C3=CC=CC=C3.[Cl-]

Isomeric SMILES

CCC[N+]1=CC(=CC(=C1)Br)C(=O)N(CCOC(=O)NCC(C2=CC=CC=C2)OC(=O)C)C3=CC=CC=C3.[Cl-]

InChI

InChI=1S/C28H30BrN3O5.ClH/c1-3-14-31-19-23(17-24(29)20-31)27(34)32(25-12-8-5-9-13-25)15-16-36-28(35)30-18-26(37-21(2)33)22-10-6-4-7-11-22;/h4-13,17,19-20,26H,3,14-16,18H2,1-2H3;1H