[(2Z)-2-[(E)-4-(1,3-benzoxazol-3-ium-3-ylmethyl)tetracos-2-enylidene]-3,3-dimethyl-1-tetradecyl-indol-5-yl]methanamine iodide

Systemtic Name: [(2Z)-2-[(E)-4-(1,3-benzoxazol-3-ium-3-ylmethyl)tetracos-2-enylidene]-3,3-dimethyl-1-tetradecyl-indol-5-yl]methanamine iodide Openeye Name: [(2Z)-2-[(E)-4-(1,3-benzoxazol-3-ium-3-ylmethyl)tetracos-2-enylidene]-3,3-dimethyl-1-tetradecyl-indolin-5-yl]methanamine iodide CAS Name: [(2Z)-2-[(E)-4-(1,3-benzoxazol-3-ium-3-ylmethyl)tetracos-2-enylidene]-3,3-dimethyl-1-tetradecyl-5-indolyl]methanamine iodide IUPAC Name: [(2Z)-2-[(E)-4-(1,3-benzoxazol-3-ium-3-ylmethyl)tetracos-2-enylidene]-3,3-dimethyl-1-tetradecylindol-5-yl]methanamine iodide Traditional Name: [(2Z)-2-[(E)-4-(1,3-benzoxazol-3-ium-3-ylmethyl)tetracos-2-enylidene]-3,3-dimethyl-1-myristyl-indolin-5-yl]methylamine iodide Formula: C57H94IN3O MolecularWeight: 964.28023

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCCCC(C[N+]1=COC2=CC=CC=C21)C=CC=C3C(C4=C(N3CCCCCCCCCCCCCC)C=CC(=C4)CN)(C)C.[I-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCC(C[N+]1=COC2=CC=CC=C21)/C=C/C=C\3/C(C4=C(N3CCCCCCCCCCCCCC)C=CC(=C4)CN)(C)C.[I-]

InChI

InChI=1S/C57H94N3O.HI/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-38-50(48-59-49-61-55-41-35-34-40-54(55)59)39-37-42-56-57(3,4)52-46-51(47-58)43-44-53(52)60(56)45-36-32-30-28-26-18-16-14-12-10-8-6-2;/h34-35,37,39-44,46,49-50H,5-33,36,38,45,47-48,58H2,1-4H3;1H/q+1;/p-1/b39-37+,56-42-;