1-[4-[(5-bromanylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione

Systemtic Name: 1-[4-[(5-bromanylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione Openeye Name: 1-[4-[(5-bromo-2-thienyl)methyl]piperazin-4-ium-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione CAS Name: 1-[4-[(5-bromo-2-thiophenyl)methyl]-1-piperazin-4-iumyl]-4-(4-ethoxyphenyl)butane-1,4-dione IUPAC Name: 1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione Traditional Name: 1-[4-[(5-bromo-2-thienyl)methyl]piperazin-4-ium-1-yl]-4-p-phenetyl-butane-1,4-dione Formula: C21H26BrN2O3S+ MolecularWeight: 466.41174

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC=C(S3)Br

Isomeric SMILES

CCOC1=CC=C(C=C1)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC=C(S3)Br

InChI

InChI=1S/C21H25BrN2O3S/c1-2-27-17-5-3-16(4-6-17)19(25)8-10-21(26)24-13-11-23(12-14-24)15-18-7-9-20(22)28-18/h3-7,9H,2,8,10-15H2,1H3/p+1