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

Systemtic Name: 2-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methyl]-1H-quinolin-4-one Openeye Name: 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-thienylmethyl)piperazin-4-ium-1-yl]methyl]-1H-quinolin-4-one CAS Name: 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-thiophenylmethyl)-1-piperazin-4-iumyl]methyl]-1H-quinolin-4-one IUPAC Name: 2-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]methyl]-1H-quinolin-4-one Traditional Name: 2-[[(3S)-3-(2-hydroxyethyl)-4-(3-thenyl)piperazin-4-ium-1-yl]methyl]-4-quinolone Formula: C21H26N3O2S+ MolecularWeight: 384.51504

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC([NH+]1CC2=CSC=C2)CCO)CC3=CC(=O)C4=CC=CC=C4N3

Isomeric SMILES

C1CN(C[C@@H]([NH+]1CC2=CSC=C2)CCO)CC3=CC(=O)C4=CC=CC=C4N3

InChI

InChI=1S/C21H25N3O2S/c25-9-5-18-14-23(7-8-24(18)12-16-6-10-27-15-16)13-17-11-21(26)19-3-1-2-4-20(19)22-17/h1-4,6,10-11,15,18,25H,5,7-9,12-14H2,(H,22,26)/p+1/t18-/m0/s1