sodium 2-(6-azanylhexanoyloxy)-3-nonanoyl-benzenesulfonate

Systemtic Name: sodium 2-(6-azanylhexanoyloxy)-3-nonanoyl-benzenesulfonate Openeye Name: sodium 2-(6-aminohexanoyloxy)-3-nonanoyl-benzenesulfonate CAS Name: sodium 2-(6-amino-1-oxohexoxy)-3-(1-oxononyl)benzenesulfonate IUPAC Name: sodium 2-(6-aminohexanoyloxy)-3-nonanoylbenzenesulfonate Traditional Name: sodium 2-(6-aminohexanoyloxy)-3-pelargonyl-besylate Formula: C21H32NNaO6S MolecularWeight: 449.53665

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(=O)C1=C(C(=CC=C1)S(=O)(=O)[O-])OC(=O)CCCCCN.[Na+]

Isomeric SMILES

CCCCCCCCC(=O)C1=C(C(=CC=C1)S(=O)(=O)[O-])OC(=O)CCCCCN.[Na+]

InChI

InChI=1S/C21H33NO6S.Na/c1-2-3-4-5-6-8-13-18(23)17-12-11-14-19(29(25,26)27)21(17)28-20(24)15-9-7-10-16-22;/h11-12,14H,2-10,13,15-16,22H2,1H3,(H,25,26,27);/q;+1/p-1