sodium 3-(4-ethylphenyl)-4-(hexanoylamino)naphthalene-1-sulfonate

Systemtic Name: sodium 3-(4-ethylphenyl)-4-(hexanoylamino)naphthalene-1-sulfonate Openeye Name: sodium 3-(4-ethylphenyl)-4-(hexanoylamino)naphthalene-1-sulfonate CAS Name: sodium 3-(4-ethylphenyl)-4-(1-oxohexylamino)-1-naphthalenesulfonate IUPAC Name: sodium 3-(4-ethylphenyl)-4-(hexanoylamino)naphthalene-1-sulfonate Traditional Name: sodium 4-(caproylamino)-3-(4-ethylphenyl)naphthalene-1-sulfonate Formula: C24H26NNaO4S MolecularWeight: 447.52231

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)NC1=C(C=C(C2=CC=CC=C21)S(=O)(=O)[O-])C3=CC=C(C=C3)CC.[Na+]

Isomeric SMILES

CCCCCC(=O)NC1=C(C=C(C2=CC=CC=C21)S(=O)(=O)[O-])C3=CC=C(C=C3)CC.[Na+]

InChI

InChI=1S/C24H27NO4S.Na/c1-3-5-6-11-23(26)25-24-20-10-8-7-9-19(20)22(30(27,28)29)16-21(24)18-14-12-17(4-2)13-15-18;/h7-10,12-16H,3-6,11H2,1-2H3,(H,25,26)(H,27,28,29);/q;+1/p-1