4-dodecylbenzenesulfonate; 1-(phenylmethyl)pyridin-1-ium-4-carbonitrile

Systemtic Name: 4-dodecylbenzenesulfonate; 1-(phenylmethyl)pyridin-1-ium-4-carbonitrile Openeye Name: 1-benzylpyridin-1-ium-4-carbonitrile; 4-dodecylbenzenesulfonate CAS Name: 4-dodecylbenzenesulfonate; 1-(phenylmethyl)-4-pyridin-1-iumcarbonitrile IUPAC Name: 1-benzylpyridin-1-ium-4-carbonitrile; 4-dodecylbenzenesulfonate Traditional Name: 1-benzylpyridin-1-ium-4-carbonitrile; 4-laurylbesylate Formula: C31H40N2O3S MolecularWeight: 520.7259

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C#N

Isomeric SMILES

CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C#N

InChI

InChI=1S/C18H30O3S.C13H11N2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h13-16H,2-12H2,1H3,(H,19,20,21);1-9H,11H2/q;+1/p-1