[4-[[(2S)-1-[[(3S)-1-[(4-fluorophenyl)methyl]-1-methyl-piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]carbamoylamino]phenyl] propane-2-sulfonate; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: [4-[[(2S)-1-[[(3S)-1-[(4-fluorophenyl)methyl]-1-methyl-piperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]carbamoylamino]phenyl] propane-2-sulfonate; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: [4-[[(1S)-2-[[(3S)-1-[(4-fluorophenyl)methyl]-1-methyl-piperidin-1-ium-3-yl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoylamino]phenyl] propane-2-sulfonate; 2,2,2-trifluoroacetate CAS Name: 2-propanesulfonic acid; 2,2,2-trifluoroacetate IUPAC Name: [4-[[(2S)-1-[[(3S)-1-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]phenyl] propane-2-sulfonate; 2,2,2-trifluoroacetate Traditional Name: propane-2-sulfonic acid [4-[[(1S)-2-[[(3S)-1-(4-fluorobenzyl)-1-methyl-piperidin-1-ium-3-yl]amino]-1-(4-hydroxybenzyl)-2-keto-ethyl]carbamoylamino]phenyl] ester; 2,2,2-trifluoroacetate Formula: C34H40F4N4O8S MolecularWeight: 740.762013

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)OC1=CC=C(C=C1)NC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3CCC[N+](C3)(C)CC4=CC=C(C=C4)F.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CC(C)S(=O)(=O)OC1=CC=C(C=C1)NC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@H]3CCC[N+](C3)(C)CC4=CC=C(C=C4)F.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C32H39FN4O6S.C2HF3O2/c1-22(2)44(41,42)43-29-16-12-26(13-17-29)35-32(40)36-30(19-23-8-14-28(38)15-9-23)31(39)34-27-5-4-18-37(3,21-27)20-24-6-10-25(33)11-7-24;3-2(4,5)1(6)7/h6-17,22,27,30H,4-5,18-21H2,1-3H3,(H3-,34,35,36,38,39,40);(H,6,7)/t27-,30-,37?;/m0./s1