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365542-47-8 | 4-[2-[4-[2-methoxy-5-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methyl-quinolin-1-ium diiodide
CAS No: 365542-47-8 Catalog No: AG00JS53 MDL No:
Product Description
Catalog Number:
AG00JS53
Chemical Name:
4-[2-[4-[2-methoxy-5-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methyl-quinolin-1-ium diiodide
CAS Number:
365542-47-8
Molecular Formula:
C37H36I2N2O2
Molecular Weight:
794.5029
IUPAC Name:
4-[2-[4-[2-methoxy-5-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenoxy]phenyl]ethyl]-1-methylquinolin-1-ium;diiodide
InChI:
InChI=1S/C37H36N2O2.2HI/c1-38-24-22-29(32-8-4-6-10-34(32)38)17-12-27-14-19-31(20-15-27)41-37-26-28(16-21-36(37)40-3)13-18-30-23-25-39(2)35-11-7-5-9-33(30)35;;/h4-11,14-16,19-26H,12-13,17-18H2,1-3H3;2*1H/q+2;;/p-2
InChI Key:
MBHVDRPYDBPEAW-UHFFFAOYSA-L
SMILES:
COc1ccc(cc1Oc1ccc(cc1)CCc1cc[n+](c2c1cccc2)C)CCc1cc[n+](c2c1cccc2)C.[I-].[I-]
Properties
Complexity:
783
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
794.087g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
794.516g/mol
Monoisotopic Mass:
794.087g/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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