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142808-57-9 | Piperidinium,3,5-bis[(4-hydroxyphenyl)methylene]-1,1-dimethyl-4-oxo-, iodide (1:1)
CAS No: 142808-57-9 Catalog No: AG006XHO MDL No:
Product Description
Catalog Number:
AG006XHO
Chemical Name:
Piperidinium,3,5-bis[(4-hydroxyphenyl)methylene]-1,1-dimethyl-4-oxo-, iodide (1:1)
CAS Number:
142808-57-9
Molecular Formula:
C21H22INO3
Molecular Weight:
463.3087
IUPAC Name:
3,5-bis[(4-hydroxyphenyl)methylidene]-1,1-dimethylpiperidin-1-ium-4-one;iodide
InChI:
InChI=1S/C21H21NO3.HI/c1-22(2)13-17(11-15-3-7-19(23)8-4-15)21(25)18(14-22)12-16-5-9-20(24)10-6-16;/h3-12H,13-14H2,1-2H3,(H-,23,24,25);1H
InChI Key:
DDKVAMNBVMNGKI-UHFFFAOYSA-N
SMILES:
O=C1C(=Cc2ccc(cc2)O)C[N+](CC1=Cc1ccc(cc1)O)(C)C.[I-]
Properties
Complexity:
502
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
463.064g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
463.315g/mol
Monoisotopic Mass:
463.064g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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