4-dodecylbenzenesulfonate; 4-[5-(4-nitrophenyl)-3-phenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-2-yl]phenol

Systemtic Name: 4-dodecylbenzenesulfonate; 4-[5-(4-nitrophenyl)-3-phenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-2-yl]phenol Openeye Name: 4-dodecylbenzenesulfonate; 4-[5-(4-nitrophenyl)-3-phenyl-1,3-dihydrotetrazol-3-ium-2-yl]phenol CAS Name: 4-dodecylbenzenesulfonate; 4-[5-(4-nitrophenyl)-3-phenyl-1,3-dihydrotetrazol-3-ium-2-yl]phenol IUPAC Name: 4-dodecylbenzenesulfonate; 4-[5-(4-nitrophenyl)-3-phenyl-1,3-dihydrotetrazol-3-ium-2-yl]phenol Traditional Name: 4-laurylbesylate; 4-[5-(4-nitrophenyl)-3-phenyl-1,3-dihydrotetrazol-3-ium-2-yl]phenol Formula: C37H45N5O6S MolecularWeight: 687.8481

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=C(C=C3)O)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=C(C=C3)O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C19H15N5O3.C18H30O3S/c25-18-12-10-16(11-13-18)23-21-19(14-6-8-17(9-7-14)24(26)27)20-22(23)15-4-2-1-3-5-15;1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h1-13,25H,(H,20,21);13-16H,2-12H2,1H3,(H,19,20,21)