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40957-97-9 | [4-[5-[4-(dimethyl-prop-2-enyl-ammonio)phenyl]-3-oxo-pentyl]phenyl]-dimethyl-prop-2-enyl-azanium diiodide
CAS No: 40957-97-9 Catalog No: AG0073R3 MDL No:
Product Description
Catalog Number:
AG0073R3
Chemical Name:
[4-[5-[4-(dimethyl-prop-2-enyl-ammonio)phenyl]-3-oxo-pentyl]phenyl]-dimethyl-prop-2-enyl-azanium diiodide
CAS Number:
40957-97-9
Molecular Formula:
C27H38I2N2O
Molecular Weight:
660.4124
IUPAC Name:
[4-[5-[4-[dimethyl(prop-2-enyl)azaniumyl]phenyl]-3-oxopentyl]phenyl]-dimethyl-prop-2-enylazanium;diiodide
InChI:
InChI=1S/C27H38N2O.2HI/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2;;/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3;2*1H/q+2;;/p-2
InChI Key:
WUUHNEAWVNKDQC-UHFFFAOYSA-L
SMILES:
C=CC[N+](c1ccc(cc1)CCC(=O)CCc1ccc(cc1)[N+](CC=C)(C)C)(C)C.[I-].[I-]
Properties
Complexity:
501
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
660.107g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
660.423g/mol
Monoisotopic Mass:
660.107g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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