2-[2-(16-methylheptadecyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]ethyl 2-methylprop-2-enoate; (E)-2-phenylethenesulfonate

Systemtic Name: 2-[2-(16-methylheptadecyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]ethyl 2-methylprop-2-enoate; (E)-2-phenylethenesulfonate Openeye Name: 2-[2-(16-methylheptadecyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]ethyl 2-methylprop-2-enoate; (E)-2-phenylethenesulfonate CAS Name: 2-methyl-2-propenoic acid 2-[2-(16-methylheptadecyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]ethyl ester; (E)-2-phenylethenesulfonate IUPAC Name: 2-[2-(16-methylheptadecyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]ethyl 2-methylprop-2-enoate; (E)-2-phenylethenesulfonate Traditional Name: 2-methylacrylic acid 2-[2-(16-methylheptadecyl)-2,3-dihydrobenzimidazol-3-ium-1-yl]ethyl ester; (E)-2-phenylethenesulfonate Formula: C39H60N2O5S MolecularWeight: 668.9691

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCCCCCCCCCCCCC1[NH2+]C2=CC=CC=C2N1CCOC(=O)C(=C)C.C1=CC=C(C=C1)C=CS(=O)(=O)[O-]

Isomeric SMILES

CC(C)CCCCCCCCCCCCCCCC1[NH2+]C2=CC=CC=C2N1CCOC(=O)C(=C)C.C1=CC=C(C=C1)/C=C/S(=O)(=O)[O-]

InChI

InChI=1S/C31H52N2O2.C8H8O3S/c1-26(2)20-16-14-12-10-8-6-5-7-9-11-13-15-17-23-30-32-28-21-18-19-22-29(28)33(30)24-25-35-31(34)27(3)4;9-12(10,11)7-6-8-4-2-1-3-5-8/h18-19,21-22,26,30,32H,3,5-17,20,23-25H2,1-2,4H3;1-7H,(H,9,10,11)/b;7-6+