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824432-09-9 | Pyridinium, 1-[4-[(2R)-1-oxo-2-phenylpropoxy]butyl]-, iodide
CAS No: 824432-09-9 Catalog No: AG004VZL MDL No:
Product Description
Catalog Number:
AG004VZL
Chemical Name:
Pyridinium, 1-[4-[(2R)-1-oxo-2-phenylpropoxy]butyl]-, iodide
CAS Number:
824432-09-9
Molecular Formula:
C18H22INO2
Molecular Weight:
411.2773
IUPAC Name:
4-pyridin-1-ium-1-ylbutyl (2R)-2-phenylpropanoate;iodide
InChI:
InChI=1S/C18H22NO2.HI/c1-16(17-10-4-2-5-11-17)18(20)21-15-9-8-14-19-12-6-3-7-13-19;/h2-7,10-13,16H,8-9,14-15H2,1H3;1H/q+1;/p-1/t16-;/m1./s1
InChI Key:
NWUISEAQUHKEPR-PKLMIRHRSA-M
SMILES:
O=C([C@@H](c1ccccc1)C)OCCCC[n+]1ccccc1.[I-]
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
411.07g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
411.283g/mol
Monoisotopic Mass:
411.07g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
30.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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