4-oxidanylidene-1H-1,8-naphthyridin-2-olate; [1-phenyl-4-(3,4,5-trimethoxyphenoxy)hexan-2-yl]sulfanium

Systemtic Name: 4-oxidanylidene-1H-1,8-naphthyridin-2-olate; [1-phenyl-4-(3,4,5-trimethoxyphenoxy)hexan-2-yl]sulfanium Openeye Name: [1-benzyl-3-(3,4,5-trimethoxyphenoxy)pentyl]sulfonium; 4-oxo-1H-1,8-naphthyridin-2-olate CAS Name: 4-oxo-1H-1,8-naphthyridin-2-olate; [1-phenyl-4-(3,4,5-trimethoxyphenoxy)hexan-2-yl]sulfonium IUPAC Name: 4-oxo-1H-1,8-naphthyridin-2-olate; [1-phenyl-4-(3,4,5-trimethoxyphenoxy)hexan-2-yl]sulfanium Traditional Name: [1-benzyl-3-(3,4,5-trimethoxyphenoxy)pentyl]sulfonium; 4-keto-1H-1,8-naphthyridin-2-olate Formula: C29H34N2O6S MolecularWeight: 538.65506

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(CC(CC1=CC=CC=C1)[SH2+])OC2=CC(=C(C(=C2)OC)OC)OC.C1=CC2=C(NC(=CC2=O)[O-])N=C1

Isomeric SMILES

CCC(CC(CC1=CC=CC=C1)[SH2+])OC2=CC(=C(C(=C2)OC)OC)OC.C1=CC2=C(NC(=CC2=O)[O-])N=C1

InChI

InChI=1S/C21H28O4S.C8H6N2O2/c1-5-16(12-18(26)11-15-9-7-6-8-10-15)25-17-13-19(22-2)21(24-4)20(14-17)23-3;11-6-4-7(12)10-8-5(6)2-1-3-9-8/h6-10,13-14,16,18,26H,5,11-12H2,1-4H3;1-4H,(H2,9,10,11,12)