2-[4-(6-bromanylnaphthalen-2-yl)sulfanyl-4-pyridin-4-yl-piperazin-4-ium-1-yl]carbonylbenzoic acid

Systemtic Name: 2-[4-(6-bromanylnaphthalen-2-yl)sulfanyl-4-pyridin-4-yl-piperazin-4-ium-1-yl]carbonylbenzoic acid Openeye Name: 2-[4-[(6-bromo-2-naphthyl)sulfanyl]-4-(4-pyridyl)piperazin-4-ium-1-carbonyl]benzoic acid CAS Name: 2-[[4-[(6-bromo-2-naphthalenyl)thio]-4-pyridin-4-yl-1-piperazin-4-iumyl]-oxomethyl]benzoic acid IUPAC Name: 2-[4-(6-bromonaphthalen-2-yl)sulfanyl-4-pyridin-4-ylpiperazin-4-ium-1-carbonyl]benzoic acid Traditional Name: 2-[4-[(6-bromo-2-naphthyl)thio]-4-(4-pyridyl)piperazin-4-ium-1-carbonyl]benzoic acid Formula: C27H23BrN3O3S+ MolecularWeight: 549.45882

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](CCN1C(=O)C2=CC=CC=C2C(=O)O)(C3=CC=NC=C3)SC4=CC5=C(C=C4)C=C(C=C5)Br

Isomeric SMILES

C1C[N+](CCN1C(=O)C2=CC=CC=C2C(=O)O)(C3=CC=NC=C3)SC4=CC5=C(C=C4)C=C(C=C5)Br

InChI

InChI=1S/C27H22BrN3O3S/c28-21-7-5-20-18-23(8-6-19(20)17-21)35-31(22-9-11-29-12-10-22)15-13-30(14-16-31)26(32)24-3-1-2-4-25(24)27(33)34/h1-12,17-18H,13-16H2/p+1