4-[(2-dodecylphenyl)methyl-dimethyl-azaniumyl]butane-1-sulfonate

Systemtic Name: 4-[(2-dodecylphenyl)methyl-dimethyl-azaniumyl]butane-1-sulfonate Openeye Name: 4-[(2-dodecylphenyl)methyl-dimethyl-ammonio]butane-1-sulfonate CAS Name: 4-[(2-dodecylphenyl)methyl-dimethylammonio]-1-butanesulfonate IUPAC Name: 4-[(2-dodecylphenyl)methyl-dimethylazaniumyl]butane-1-sulfonate Traditional Name: 4-[(2-laurylbenzyl)-dimethyl-ammonio]butane-1-sulfonate Formula: C25H45NO3S MolecularWeight: 439.6947

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1=CC=CC=C1C[N+](C)(C)CCCCS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCC1=CC=CC=C1C[N+](C)(C)CCCCS(=O)(=O)[O-]

InChI

InChI=1S/C25H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-18-24-19-14-15-20-25(24)23-26(2,3)21-16-17-22-30(27,28)29/h14-15,19-20H,4-13,16-18,21-23H2,1-3H3