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1054-91-7 | Piperidinium,1-[3-(2,5-dimethoxyphenyl)-3-hydroxy-1-methyl-3-phenylpropyl]-1-methyl-, iodide(1:1)
CAS No: 1054-91-7 Catalog No: AG007WCW MDL No:
Product Description
Catalog Number:
AG007WCW
Chemical Name:
Piperidinium,1-[3-(2,5-dimethoxyphenyl)-3-hydroxy-1-methyl-3-phenylpropyl]-1-methyl-, iodide(1:1)
CAS Number:
1054-91-7
Molecular Formula:
C24H34INO3
Molecular Weight:
511.4361
IUPAC Name:
1-(2,5-dimethoxyphenyl)-3-(1-methylpiperidin-1-ium-1-yl)-1-phenylbutan-1-ol;iodide
InChI:
InChI=1S/C24H34NO3.HI/c1-19(25(2)15-9-6-10-16-25)18-24(26,20-11-7-5-8-12-20)22-17-21(27-3)13-14-23(22)28-4;/h5,7-8,11-14,17,19,26H,6,9-10,15-16,18H2,1-4H3;1H/q+1;/p-1
InChI Key:
JWSCBJQDLPWEKU-UHFFFAOYSA-M
SMILES:
COc1ccc(cc1C(c1ccccc1)(CC([N+]1(C)CCCCC1)C)O)OC.[I-]
Properties
Complexity:
473
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
511.158g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
511.444g/mol
Monoisotopic Mass:
511.158g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
38.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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