tert-butyl 4-[(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-ium-1-yl)methyl]benzoate

Systemtic Name: tert-butyl 4-[(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-ium-1-yl)methyl]benzoate Openeye Name: tert-butyl 4-[(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-ium-1-yl)methyl]benzoate CAS Name: 4-[[4-(7-thieno[2,3-c]pyridinyl)-1-piperazin-1-iumyl]methyl]benzoic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-ium-1-yl)methyl]benzoate Traditional Name: 4-[(4-thieno[2,3-c]pyridin-7-ylpiperazin-1-ium-1-yl)methyl]benzoic acid tert-butyl ester Formula: C23H28N3O2S+ MolecularWeight: 410.55232

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=NC=CC4=C3SC=C4

Isomeric SMILES

CC(C)(C)OC(=O)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C3=NC=CC4=C3SC=C4

InChI

InChI=1S/C23H27N3O2S/c1-23(2,3)28-22(27)19-6-4-17(5-7-19)16-25-11-13-26(14-12-25)21-20-18(8-10-24-21)9-15-29-20/h4-10,15H,11-14,16H2,1-3H3/p+1