1-(3-tert-butyl-4-hexadecoxy-phenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide

Systemtic Name: 1-(3-tert-butyl-4-hexadecoxy-phenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide Openeye Name: 1-(3-tert-butyl-4-hexadecoxy-phenyl)-3-[4-(thiazol-3-ium-3-ylmethyl)phenyl]urea bromide CAS Name: 1-(3-tert-butyl-4-hexadecoxyphenyl)-3-[4-(3-thiazol-3-iumylmethyl)phenyl]urea bromide IUPAC Name: 1-(3-tert-butyl-4-hexadecoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide Traditional Name: 1-(3-tert-butyl-4-cetyloxy-phenyl)-3-[4-(thiazol-3-ium-3-ylmethyl)phenyl]urea bromide Formula: C37H56BrN3O2S MolecularWeight: 686.82844

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)NC(=O)NC2=CC=C(C=C2)C[N+]3=CSC=C3)C(C)(C)C.[Br-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)NC(=O)NC2=CC=C(C=C2)C[N+]3=CSC=C3)C(C)(C)C.[Br-]

InChI

InChI=1S/C37H55N3O2S.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-42-35-24-23-33(28-34(35)37(2,3)4)39-36(41)38-32-21-19-31(20-22-32)29-40-25-27-43-30-40;/h19-25,27-28,30H,5-18,26,29H2,1-4H3,(H-,38,39,41);1H