5-[4-[(2S)-2-oxidanyl-3-(2-propan-2-ylphenoxy)propyl]piperazin-4-ium-1-yl]thiophene-2-carbaldehyde

Systemtic Name: 5-[4-[(2S)-2-oxidanyl-3-(2-propan-2-ylphenoxy)propyl]piperazin-4-ium-1-yl]thiophene-2-carbaldehyde Openeye Name: 5-[4-[(2S)-2-hydroxy-3-(2-isopropylphenoxy)propyl]piperazin-4-ium-1-yl]thiophene-2-carbaldehyde CAS Name: 5-[4-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-1-piperazin-4-iumyl]-2-thiophenecarboxaldehyde IUPAC Name: 5-[4-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-4-ium-1-yl]thiophene-2-carbaldehyde Traditional Name: 5-[4-[(2S)-2-hydroxy-3-(2-isopropylphenoxy)propyl]piperazin-4-ium-1-yl]thiophene-2-carbaldehyde Formula: C21H29N2O3S+ MolecularWeight: 389.53156

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=CC=C1OCC(C[NH+]2CCN(CC2)C3=CC=C(S3)C=O)O

Isomeric SMILES

CC(C)C1=CC=CC=C1OC[C@H](C[NH+]2CCN(CC2)C3=CC=C(S3)C=O)O

InChI

InChI=1S/C21H28N2O3S/c1-16(2)19-5-3-4-6-20(19)26-15-17(25)13-22-9-11-23(12-10-22)21-8-7-18(14-24)27-21/h3-8,14,16-17,25H,9-13,15H2,1-2H3/p+1/t17-/m0/s1