4-dodecylbenzenesulfonate; 1-[(4-methylphenyl)methyl]pyridin-1-ium-4-carbonitrile

Systemtic Name: 4-dodecylbenzenesulfonate; 1-[(4-methylphenyl)methyl]pyridin-1-ium-4-carbonitrile Openeye Name: 4-dodecylbenzenesulfonate; 1-(p-tolylmethyl)pyridin-1-ium-4-carbonitrile CAS Name: 4-dodecylbenzenesulfonate; 1-[(4-methylphenyl)methyl]-4-pyridin-1-iumcarbonitrile IUPAC Name: 4-dodecylbenzenesulfonate; 1-[(4-methylphenyl)methyl]pyridin-1-ium-4-carbonitrile Traditional Name: 4-laurylbesylate; 1-(4-methylbenzyl)pyridin-1-ium-4-carbonitrile Formula: C32H42N2O3S MolecularWeight: 534.75248

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C#N

Isomeric SMILES

CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C#N

InChI

InChI=1S/C18H30O3S.C14H13N2/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;1-12-2-4-14(5-3-12)11-16-8-6-13(10-15)7-9-16/h13-16H,2-12H2,1H3,(H,19,20,21);2-9H,11H2,1H3/q;+1/p-1