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

Systemtic Name: 1-(3-chloranyl-4-hexadecoxy-phenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide Openeye Name: 1-(3-chloro-4-hexadecoxy-phenyl)-3-[4-(thiazol-3-ium-3-ylmethyl)phenyl]urea bromide CAS Name: 1-(3-chloro-4-hexadecoxyphenyl)-3-[4-(3-thiazol-3-iumylmethyl)phenyl]urea bromide IUPAC Name: 1-(3-chloro-4-hexadecoxyphenyl)-3-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]urea bromide Traditional Name: 1-(4-cetyloxy-3-chloro-phenyl)-3-[4-(thiazol-3-ium-3-ylmethyl)phenyl]urea bromide Formula: C33H47BrClN3O2S MolecularWeight: 665.16718

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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)Cl.[Br-]

Isomeric SMILES

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

InChI

InChI=1S/C33H46ClN3O2S.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-39-32-21-20-30(25-31(32)34)36-33(38)35-29-18-16-28(17-19-29)26-37-22-24-40-27-37;/h16-22,24-25,27H,2-15,23,26H2,1H3,(H-,35,36,38);1H