1-(4-hexadecylphenyl)-2,4,6-trimethyl-pyridin-1-ium; 2-sulfonatoethanoate

Systemtic Name: 1-(4-hexadecylphenyl)-2,4,6-trimethyl-pyridin-1-ium; 2-sulfonatoethanoate Openeye Name: 1-(4-hexadecylphenyl)-2,4,6-trimethyl-pyridin-1-ium; 2-sulfonatoacetate CAS Name: 1-(4-hexadecylphenyl)-2,4,6-trimethylpyridin-1-ium; 2-sulfonatoacetate IUPAC Name: 1-(4-hexadecylphenyl)-2,4,6-trimethylpyridin-1-ium; 2-sulfonatoacetate Traditional Name: 1-(4-cetylphenyl)-2,4,6-trimethyl-pyridin-1-ium; 2-sulfonatoacetate Formula: C62H98N2O5S MolecularWeight: 983.51692

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC1=CC=C(C=C1)[N+]2=C(C=C(C=C2C)C)C.CCCCCCCCCCCCCCCCC1=CC=C(C=C1)[N+]2=C(C=C(C=C2C)C)C.C(C(=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCC1=CC=C(C=C1)[N+]2=C(C=C(C=C2C)C)C.CCCCCCCCCCCCCCCCC1=CC=C(C=C1)[N+]2=C(C=C(C=C2C)C)C.C(C(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/2C30H48N.C2H4O5S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-20-22-30(23-21-29)31-27(3)24-26(2)25-28(31)4;3-2(4)1-8(5,6)7/h2*20-25H,5-19H2,1-4H3;1H2,(H,3,4)(H,5,6,7)/q2*+1;/p-2