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BDP 581/591 azide

CAT: 0127-BIPG2158-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BIPG2158-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2183473-20-1
Purity
95%
Smiles
[B-]1 (N2C (=CC=C2CCC (=O) NCCCN=[N+]=[N-]) C=C3[N+]1=C (C=C3) C=CC=CC4=CC=CC=C4) (F) F

Chemical Information

BDP 581/591 azide
CAS Number2183473-20-1
PubChem CID131954334
IUPAC NameN-(3-azidopropyl)-3-[2,2-difluoro-12-[(1E,3E)-4-phenylbuta-1,3-dienyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanamide
Molecular FormulaC25H25BF2N6O
Molecular Weight474.3
Topological Polar Surface Area51.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity992
SMILES
[B-]1(N2C(=CC=C2CCC(=O)NCCCN=[N+]=[N-])C=C3[N+]1=C(C=C3)/C=C/C=C/C4=CC=CC=C4)(F)F
InChI
InChI=1S/C25H25BF2N6O/c27-26(28)33-21(10-5-4-9-20-7-2-1-3-8-20)11-13-23(33)19-24-14-12-22(34(24)26)15-16-25(35)30-17-6-18-31-32-29/h1-5,7-14,19H,6,15-18H2,(H,30,35)/b9-4+,10-5+
InChIKey
OHUOEWAPMDBSIO-LUZURFALSA-N
Chemical Structure
2D Structure
2D structure of BDP 581/591 azide
CAS: 2183473-20-1
CID: 131954334
Formula: C25H25BF2N6O
MW: 474.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass474.2150959
Monoisotopic Mass474.2150959
Topological Polar Surface Area51.4 Ų
Heavy Atom Count35
Formal Charge0
Complexity992
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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