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247069-93-8 |
CAS No: 247069-93-8 Catalog No: AG01FG9R MDL No:
Product Description
Catalog Number:
AG01FG9R
CAS Number:
247069-93-8
Molecular Formula:
C20H28BF2N3O3
Molecular Weight:
407.2624
IUPAC Name:
N-(2,2-diethoxyethyl)-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)propanamide
InChI:
InChI=1S/C20H28BF2N3O3/c1-5-28-20(29-6-2)13-24-19(27)10-9-16-7-8-17-12-18-14(3)11-15(4)25(18)21(22,23)26(16)17/h7-8,11-12,20H,5-6,9-10,13H2,1-4H3,(H,24,27)
InChI Key:
LHPURSCMUYRRRM-UHFFFAOYSA-N
SMILES:
CCOC(CNC(=O)CCC1=[N+]2C(=Cc3n([B-]2(F)F)c(C)cc3C)C=C1)OCC
Properties
Complexity:
720
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.219g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
407.269g/mol
Monoisotopic Mass:
407.219g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
55.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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