2-[(2S)-4-[(5-methyl-2-pyrazol-1-yl-phenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-1-ium-2-yl]ethanol

Systemtic Name: 2-[(2S)-4-[(5-methyl-2-pyrazol-1-yl-phenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-1-ium-2-yl]ethanol Openeye Name: 2-[(2S)-4-[(5-methyl-2-pyrazol-1-yl-phenyl)methyl]-1-(3-thienylmethyl)piperazin-1-ium-2-yl]ethanol CAS Name: 2-[(2S)-4-[[5-methyl-2-(1-pyrazolyl)phenyl]methyl]-1-(3-thiophenylmethyl)-2-piperazin-1-iumyl]ethanol IUPAC Name: 2-[(2S)-4-[(5-methyl-2-pyrazol-1-ylphenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-1-ium-2-yl]ethanol Traditional Name: 2-[(2S)-4-(5-methyl-2-pyrazol-1-yl-benzyl)-1-(3-thenyl)piperazin-1-ium-2-yl]ethanol Formula: C22H29N4OS+ MolecularWeight: 397.55686

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N2C=CC=N2)CN3CC[NH+](C(C3)CCO)CC4=CSC=C4

Isomeric SMILES

CC1=CC(=C(C=C1)N2C=CC=N2)CN3CC[NH+]([C@H](C3)CCO)CC4=CSC=C4

InChI

InChI=1S/C22H28N4OS/c1-18-3-4-22(26-8-2-7-23-26)20(13-18)15-24-9-10-25(21(16-24)5-11-27)14-19-6-12-28-17-19/h2-4,6-8,12-13,17,21,27H,5,9-11,14-16H2,1H3/p+1/t21-/m0/s1