Free Chemical Databases
-
[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 544.32308 [g/mol] Molecular Formula C22H32Br2N4O2 XLogP 8.852 H-Bond Donor 2 H-Bond Acceptor 6 Rotatable Bond Count 13 Tautomer Count 3 Exact Mass 544.087155 MonoIsotopic Mass 542.089201 Topological Polar Surface Area 72.9 Heavy Atom Count 30 Formal Charge 0 Complexity 388 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 2 Covalently-Bonded Unit Count 3
[ Descriptors Computed from Structure]
IUPAC Name: N-[[1-[10-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-
4-yl]methylidene]hydroxylamine dibromide
Canonical SMILES: C1=C[N+](=CC=C1C=NO)CCCCCCCCCC[N+]2=CC=C(C=C2)C=NO.[Br-].[Br-]
InChI: InChI=1/C22H30N4O2.2BrH/c27-23-19-21-9-15-25(16-10-21)13-7-5-3-1-2-4-6-
8-14-26-17-11-22(12-18-26)20-24-28;;/h9-12,15-20H,1-8,
13-14H2;2*1H/fC22H32N4O2.2Br/h27-28H;2*1h/q+2;2*-1
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