sodium 5-[2-(1-azanyltridec-2-ynyl)phenyl]-2-(4-butoxyphenyl)sulfanyl-benzenesulfonate

Systemtic Name: sodium 5-[2-(1-azanyltridec-2-ynyl)phenyl]-2-(4-butoxyphenyl)sulfanyl-benzenesulfonate Openeye Name: sodium 5-[2-(1-aminotridec-2-ynyl)phenyl]-2-(4-butoxyphenyl)sulfanyl-benzenesulfonate CAS Name: sodium 5-[2-(1-aminotridec-2-ynyl)phenyl]-2-[(4-butoxyphenyl)thio]benzenesulfonate IUPAC Name: sodium 5-[2-(1-aminotridec-2-ynyl)phenyl]-2-(4-butoxyphenyl)sulfanylbenzenesulfonate Traditional Name: sodium 5-[2-(1-aminotridec-2-ynyl)phenyl]-2-[(4-butoxyphenyl)thio]besylate Formula: C35H44NNaO4S2 MolecularWeight: 629.84793

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC#CC(C1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-])N.[Na+]

Isomeric SMILES

CCCCCCCCCCC#CC(C1=CC=CC=C1C2=CC(=C(C=C2)SC3=CC=C(C=C3)OCCCC)S(=O)(=O)[O-])N.[Na+]

InChI

InChI=1S/C35H45NO4S2.Na/c1-3-5-7-8-9-10-11-12-13-14-19-33(36)32-18-16-15-17-31(32)28-20-25-34(35(27-28)42(37,38)39)41-30-23-21-29(22-24-30)40-26-6-4-2;/h15-18,20-25,27,33H,3-13,26,36H2,1-2H3,(H,37,38,39);/q;+1/p-1