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Di-2-ANEPEQ

CAT: 0024-sc-499434Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-499434Size:5 mg
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CAS Number
160605-94-7

Chemical Information

Di-2-ANEPEQ
CAS Number160605-94-7
PubChem CID11562995
IUPAC Name2-[4-[(E)-2-[6-(diethylamino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]ethyl-trimethylazanium dibromide
Molecular FormulaC26H35Br2N3
Molecular Weight549.4
Topological Polar Surface Area7.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity497
SMILES
CCN(CC)C1=CC2=C(C=C1)C=C(C=C2)/C=C/C3=CC=[N+](C=C3)CC[N+](C)(C)C.[Br-].[Br-]
InChI
InChI=1S/C26H35N3.2BrH/c1-6-28(7-2)26-13-12-24-20-23(10-11-25(24)21-26)9-8-22-14-16-27(17-15-22)18-19-29(3,4)5;;/h8-17,20-21H,6-7,18-19H2,1-5H3;2*1H/q+2;;/p-2
InChIKey
AMVDGFOQXXRWPX-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of Di-2-ANEPEQ
CAS: 160605-94-7
CID: 11562995
Formula: C26H35Br2N3
MW: 549.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight549.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass549.11772
Monoisotopic Mass547.11977
Topological Polar Surface Area7.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity497
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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