3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]methyl]chromen-4-one

Systemtic Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]methyl]chromen-4-one Openeye Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(3-thienylmethyl)piperazin-1-ium-1-yl]methyl]chromen-4-one CAS Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(3-thiophenylmethyl)-1-piperazin-1-iumyl]methyl]-1-benzopyran-4-one IUPAC Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]methyl]chromen-4-one Traditional Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(3-thenyl)piperazin-1-ium-1-yl]methyl]chromone Formula: C21H25N2O3S+ MolecularWeight: 385.4998

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C[NH+]1CC2=COC3=CC=CC=C3C2=O)CCO)CC4=CSC=C4

Isomeric SMILES

C1CN([C@H](C[NH+]1CC2=COC3=CC=CC=C3C2=O)CCO)CC4=CSC=C4

InChI

InChI=1S/C21H24N2O3S/c24-9-5-18-13-22(7-8-23(18)11-16-6-10-27-15-16)12-17-14-26-20-4-2-1-3-19(20)21(17)25/h1-4,6,10,14-15,18,24H,5,7-9,11-13H2/p+1/t18-/m0/s1