1-[4-(diethylamino)-2-ethoxy-phenyl]-1-(2-methyl-1-octyl-indol-3-yl)-2,1-benzoxazol-1-ium-3-one

Systemtic Name: 1-[4-(diethylamino)-2-ethoxy-phenyl]-1-(2-methyl-1-octyl-indol-3-yl)-2,1-benzoxazol-1-ium-3-one Openeye Name: 1-[4-(diethylamino)-2-ethoxy-phenyl]-1-(2-methyl-1-octyl-indol-3-yl)-2,1-benzoxazol-1-ium-3-one CAS Name: 1-[4-(diethylamino)-2-ethoxyphenyl]-1-(2-methyl-1-octyl-3-indolyl)-2,1-benzoxazol-1-ium-3-one IUPAC Name: 1-[4-(diethylamino)-2-ethoxyphenyl]-1-(2-methyl-1-octylindol-3-yl)-2,1-benzoxazol-1-ium-3-one Traditional Name: 1-[4-(diethylamino)-2-ethoxy-phenyl]-1-(2-methyl-1-octyl-indol-3-yl)anthranil-1-ium-3-one Formula: C36H46N3O3+ MolecularWeight: 568.76874

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C(=C(C2=CC=CC=C21)[N+]3(C4=CC=CC=C4C(=O)O3)C5=C(C=C(C=C5)N(CC)CC)OCC)C

Isomeric SMILES

CCCCCCCCN1C(=C(C2=CC=CC=C21)[N+]3(C4=CC=CC=C4C(=O)O3)C5=C(C=C(C=C5)N(CC)CC)OCC)C

InChI

InChI=1S/C36H46N3O3/c1-6-10-11-12-13-18-25-38-27(5)35(29-19-14-16-21-31(29)38)39(32-22-17-15-20-30(32)36(40)42-39)33-24-23-28(37(7-2)8-3)26-34(33)41-9-4/h14-17,19-24,26H,6-13,18,25H2,1-5H3/q+1