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365542-41-2 | 3-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-3-yl)ethyl]phenoxy]phenyl]ethyl]-1-methyl-pyridin-1-ium diiodide
CAS No: 365542-41-2 Catalog No: AG00JS59 MDL No:
Product Description
Catalog Number:
AG00JS59
Chemical Name:
3-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-3-yl)ethyl]phenoxy]phenyl]ethyl]-1-methyl-pyridin-1-ium diiodide
CAS Number:
365542-41-2
Molecular Formula:
C29H32I2N2O2
Molecular Weight:
694.3855
IUPAC Name:
3-[2-[4-[2-methoxy-5-[2-(1-methylpyridin-1-ium-3-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylpyridin-1-ium;diiodide
InChI:
InChI=1S/C29H32N2O2.2HI/c1-30-18-4-6-25(21-30)10-8-23-12-15-27(16-13-23)33-29-20-24(14-17-28(29)32-3)9-11-26-7-5-19-31(2)22-26;;/h4-7,12-22H,8-11H2,1-3H3;2*1H/q+2;;/p-2
InChI Key:
ORKZPPPEEQYYOO-UHFFFAOYSA-L
SMILES:
COc1ccc(cc1Oc1ccc(cc1)CCc1ccc[n+](c1)C)CCc1ccc[n+](c1)C.[I-].[I-]
Properties
Complexity:
550
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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