3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-methyl-chromen-4-one

Systemtic Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-methyl-chromen-4-one Openeye Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(3-thienylmethyl)piperazin-1-ium-1-yl]methyl]-6-methyl-chromen-4-one CAS Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(3-thiophenylmethyl)-1-piperazin-1-iumyl]methyl]-6-methyl-1-benzopyran-4-one IUPAC Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-methylchromen-4-one Traditional Name: 3-[[(3S)-3-(2-hydroxyethyl)-4-(3-thenyl)piperazin-1-ium-1-yl]methyl]-6-methyl-chromone Formula: C22H27N2O3S+ MolecularWeight: 399.52638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC=C(C2=O)C[NH+]3CCN(C(C3)CCO)CC4=CSC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)OC=C(C2=O)C[NH+]3CCN([C@H](C3)CCO)CC4=CSC=C4

InChI

InChI=1S/C22H26N2O3S/c1-16-2-3-21-20(10-16)22(26)18(14-27-21)12-23-6-7-24(19(13-23)4-8-25)11-17-5-9-28-15-17/h2-3,5,9-10,14-15,19,25H,4,6-8,11-13H2,1H3/p+1/t19-/m0/s1