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3-[(2-hexadecylphenyl)methyl-dimethyl-azaniumyl]propane-1-sulfonate

3-[(2-hexadecylphenyl)methyl-dimethyl-azaniumyl]propane-1-sulfonate

Systemtic Name:3-[(2-hexadecylphenyl)methyl-dimethyl-azaniumyl]propane-1-sulfonate
Openeye Name:3-[(2-hexadecylphenyl)methyl-dimethyl-ammonio]propane-1-sulfonate
CAS Name:3-[(2-hexadecylphenyl)methyl-dimethylammonio]-1-propanesulfonate
IUPAC Name:3-[(2-hexadecylphenyl)methyl-dimethylazaniumyl]propane-1-sulfonate
Traditional Name:3-[(2-cetylbenzyl)-dimethyl-ammonio]propane-1-sulfonate
Formula: C28H51NO3S
MolecularWeight: 481.77444
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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCC1=CC=CC=C1C[N+](C)(C)CCCS(=O)(=O)[O-]


Isomeric SMILES

CCCCCCCCCCCCCCCCC1=CC=CC=C1C[N+](C)(C)CCCS(=O)(=O)[O-]


InChI

InChI=1S/C28H51NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22-18-19-23-28(27)26-29(2,3)24-20-25-33(30,31)32/h18-19,22-23H,4-17,20-21,24-26H2,1-3H3


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