[9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-methyl-azanium

Systemtic Name: [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-methyl-azanium Openeye Name: [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-methyl-ammonium CAS Name: [9-(2-carboxyphenyl)-6-(octadecylamino)-3-xanthenylidene]-methylammonium IUPAC Name: [9-(2-carboxyphenyl)-6-(octadecylamino)xanthen-3-ylidene]-methylazanium Traditional Name: [9-(2-carboxyphenyl)-6-(stearylamino)xanthen-3-ylidene]-methyl-ammonium Formula: C39H53N2O3+ MolecularWeight: 597.84972

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCNC1=CC2=C(C=C1)C(=C3C=CC(=[NH+]C)C=C3O2)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCNC1=CC2=C(C=C1)C(=C3C=CC(=[NH+]C)C=C3O2)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C39H52N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-41-31-24-26-35-37(29-31)44-36-28-30(40-2)23-25-34(36)38(35)32-21-18-19-22-33(32)39(42)43/h18-19,21-26,28-29,41H,3-17,20,27H2,1-2H3,(H,42,43)/p+1