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127471-24-3 | Piperidinium, 1-(4-cyclohexyl-4-hydroxy-4-phenyl-2-butyn-1-yl)-1-methyl-, iodide (1:1)
CAS No: 127471-24-3 Catalog No: AG000X33 MDL No:
Product Description
Catalog Number:
AG000X33
Chemical Name:
Piperidinium, 1-(4-cyclohexyl-4-hydroxy-4-phenyl-2-butyn-1-yl)-1-methyl-, iodide (1:1)
CAS Number:
127471-24-3
Molecular Formula:
C22H32INO
Molecular Weight:
453.4000
IUPAC Name:
1-cyclohexyl-4-(1-methylpiperidin-1-ium-1-yl)-1-phenylbut-2-yn-1-ol;iodide
InChI:
InChI=1S/C22H32NO.HI/c1-23(17-9-4-10-18-23)19-11-16-22(24,20-12-5-2-6-13-20)21-14-7-3-8-15-21;/h2,5-6,12-13,21,24H,3-4,7-10,14-15,17-19H2,1H3;1H/q+1;/p-1
InChI Key:
VFEWHDJIFYGWGC-UHFFFAOYSA-M
SMILES:
C[N+]1(CCCCC1)CC#CC(c1ccccc1)(C1CCCCC1)O.[I-]
Properties
Complexity:
455
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
453.153g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
453.408g/mol
Monoisotopic Mass:
453.153g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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