tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]carbamate

Systemtic Name: tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]carbamate Openeye Name: tert-butyl N-[4-[4-(2-thienylmethyl)piperazin-4-ium-1-carbonyl]phenyl]carbamate CAS Name: N-[4-[oxo-[4-(thiophen-2-ylmethyl)-1-piperazin-4-iumyl]methyl]phenyl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]carbamate Traditional Name: N-[4-[4-(2-thenyl)piperazin-4-ium-1-carbonyl]phenyl]carbamic acid tert-butyl ester Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC=CS3

Isomeric SMILES

CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)CC3=CC=CS3

InChI

InChI=1S/C21H27N3O3S/c1-21(2,3)27-20(26)22-17-8-6-16(7-9-17)19(25)24-12-10-23(11-13-24)15-18-5-4-14-28-18/h4-9,14H,10-13,15H2,1-3H3,(H,22,26)/p+1