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365542-50-3 | 4-[2-[3-methoxy-4-[4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl] Iodide
CAS No: 365542-50-3 Catalog No: AG00JS64 MDL No:
Product Description
Catalog Number:
AG00JS64
Chemical Name:
4-[2-[3-methoxy-4-[4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl] Iodide
CAS Number:
365542-50-3
Molecular Formula:
C29H32I2N2O2
Molecular Weight:
694.3855
IUPAC Name:
4-[2-[3-methoxy-4-[4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium;diiodide
InChI:
InChI=1S/C29H32N2O2.2HI/c1-30-18-14-24(15-19-30)5-4-23-8-11-27(12-9-23)33-28-13-10-26(22-29(28)32-3)7-6-25-16-20-31(2)21-17-25;;/h8-22H,4-7H2,1-3H3;2*1H/q+2;;/p-2
InChI Key:
XQXGSGRGNHPRSJ-UHFFFAOYSA-L
SMILES:
COc1cc(CCc2cc[n+](cc2)C)ccc1Oc1ccc(cc1)CCc1cc[n+](cc1)C.[I-].[I-]
Properties
Complexity:
534
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
694.055g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
694.396g/mol
Monoisotopic Mass:
694.055g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
26.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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