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1374647-94-5 | 1,4-bis[4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxobutyl]-1,4-diazoniabicyclo[2.2.2]octane,dibromide
CAS No: 1374647-94-5 Catalog No: AG01EP4D MDL No:
Product Description
Catalog Number:
AG01EP4D
Chemical Name:
1,4-bis[4-[(2,5-dioxo-1-pyrrolidinyl)oxy]-4-oxobutyl]-1,4-diazoniabicyclo[2.2.2]octane,dibromide
CAS Number:
1374647-94-5
Molecular Formula:
C22H32Br2N4O8
Molecular Weight:
640.3195
IUPAC Name:
(2,5-dioxopyrrolidin-1-yl) 4-[4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]butanoate;dibromide
InChI:
InChI=1S/C22H32N4O8.2BrH/c27-17-5-6-18(28)23(17)33-21(31)3-1-9-25-11-14-26(15-12-25,16-13-25)10-2-4-22(32)34-24-19(29)7-8-20(24)30;;/h1-16H2;2*1H/q+2;;/p-2
InChI Key:
AJWAJFDEYIAPKX-UHFFFAOYSA-L
SMILES:
O=C(ON1C(=O)CCC1=O)CCC[N+]12CC[N+](CC1)(CC2)CCCC(=O)ON1C(=O)CCC1=O.[Br-].[Br-]
Properties
Complexity:
775
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
640.057g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
640.326g/mol
Monoisotopic Mass:
638.059g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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