[3-(1-adamantyl)-2-oxidanyl-5-[4-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]phenyl]phenyl]methylazanium chloride

Systemtic Name: [3-(1-adamantyl)-2-oxidanyl-5-[4-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]phenyl]phenyl]methylazanium chloride Openeye Name: [3-(1-adamantyl)-2-hydroxy-5-[4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]phenyl]phenyl]methylammonium chloride CAS Name: [3-(1-adamantyl)-2-hydroxy-5-[4-[(E)-3-hydroxy-3-oxoprop-1-enyl]phenyl]phenyl]methylammonium chloride IUPAC Name: [3-(1-adamantyl)-2-hydroxy-5-[4-[(E)-3-hydroxy-3-oxoprop-1-enyl]phenyl]phenyl]methylazanium chloride Traditional Name: [3-(1-adamantyl)-2-hydroxy-5-[4-[(E)-3-hydroxy-3-keto-prop-1-enyl]phenyl]benzyl]ammonium chloride Formula: C26H30ClNO3 MolecularWeight: 439.9743

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=C(C(=CC(=C4)C5=CC=C(C=C5)C=CC(=O)O)C[NH3+])O.[Cl-]

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=C(C(=CC(=C4)C5=CC=C(C=C5)/C=C/C(=O)O)C[NH3+])O.[Cl-]

InChI

InChI=1S/C26H29NO3.ClH/c27-15-22-10-21(20-4-1-16(2-5-20)3-6-24(28)29)11-23(25(22)30)26-12-17-7-18(13-26)9-19(8-17)14-26;/h1-6,10-11,17-19,30H,7-9,12-15,27H2,(H,28,29);1H/b6-3+;