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BDP FL amine (hydrochloride)

CAT: 0127-PC110190Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
2183473-03-0
Purity
=95%
Smiles
O=C(CCC1=CC=C2C=C3C(C)=CC(C)=[N]3[B+3]([F-])([N-]21)[F-])NCCCCCCN.[H]Cl

Chemical Information

BDP FL amine
CAS Number2183473-03-0
PubChem CID131954374
IUPAC Name6-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]hexylazanium chloride
Molecular FormulaC20H30BClF2N4O
Molecular Weight426.7
Topological Polar Surface Area64.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count29
Formal Charge0
Complexity692
SMILES
[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCCCCCC[NH3+])C)C)(F)F.[Cl-]
InChI
InChI=1S/C20H29BF2N4O.ClH/c1-15-13-16(2)26-19(15)14-18-8-7-17(27(18)21(26,22)23)9-10-20(28)25-12-6-4-3-5-11-24;/h7-8,13-14H,3-6,9-12,24H2,1-2H3,(H,25,28);1H
InChIKey
YZXOISGBDDZJIU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of BDP FL amine
CAS: 2183473-03-0
CID: 131954374
Formula: C20H30BClF2N4O
MW: 426.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass426.2169258
Monoisotopic Mass426.2169258
Topological Polar Surface Area64.7 Ų
Heavy Atom Count29
Formal Charge0
Complexity692
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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