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82799-35-7 | DIBENZYL[2-[BENZYL[2-[BENZYL[2-[DIBENZYLAMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]METHYLAMMONIUM METHYL SULFATE
CAS No: 82799-35-7 Catalog No: AG004XS0 MDL No:
Product Description
Catalog Number:
AG004XS0
Chemical Name:
DIBENZYL[2-[BENZYL[2-[BENZYL[2-[DIBENZYLAMINO]ETHYL]AMINO]ETHYL]AMINO]ETHYL]METHYLAMMONIUM METHYL SULFATE
CAS Number:
82799-35-7
Molecular Formula:
C50H60N4O4S
Molecular Weight:
813.1008
IUPAC Name:
dibenzyl-[2-[benzyl-[2-[benzyl-[2-(dibenzylamino)ethyl]amino]ethyl]amino]ethyl]-methylazanium;methyl sulfate
InChI:
InChI=1S/C49H57N4.CH4O4S/c1-53(42-48-28-16-6-17-29-48,43-49-30-18-7-19-31-49)37-36-51(39-45-22-10-3-11-23-45)33-32-50(38-44-20-8-2-9-21-44)34-35-52(40-46-24-12-4-13-25-46)41-47-26-14-5-15-27-47;1-5-6(2,3)4/h2-31H,32-43H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChI Key:
UCCJGOCHBVBOKR-UHFFFAOYSA-M
SMILES:
C[N+](Cc1ccccc1)(Cc1ccccc1)CCN(Cc1ccccc1)CCN(Cc1ccccc1)CCN(Cc1ccccc1)Cc1ccccc1.COS(=O)(=O)[O-]
EC Number:
280-034-2
Properties
Complexity:
968
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
812.434g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
813.114g/mol
Monoisotopic Mass:
812.434g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
84.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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