CAS 125700-73-4|[(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]oxy})methylidene]dimethylazanium; tetrafluoroboranuide|TNTU|[(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azat...

General Information

Structure

Molecular Formula

C₁₄H₂₀BF₄N₃O₃

Molecular Mass

365.1315128

Exact Mass

365.1533848

Charge

InChI

InChI=1S/C14H20N3O3.BF4/c1-15(2)14(16(3)4)20-17-12(18)10-8-5-6-9(7-8)11(10)13(17)19;2-1(3,4)5/h5-6,8-11H,7H2,1-4H3;/q+1;-1

InChIKey

DMTWWFCCBWWXSA-UHFFFAOYSA-N

Canonic Smiles

F[B-](F)(F)F.O=C1N(OC(=[N+](C)C)N(C)C)C(=O)C2C1[C@@H]1C=C[C@H]2C1

Isomeric Smiles

[C@@H]12C=C[C@@H](C1)C1C2C(=O)N(C1=O)OC(=[N+](C)C)N(C)C.[B-](F)(F)(F)F

Calculated Properties

JChem

Acid pKa

16.554327

H Acceptors

H Donor

LogD (pH = 5.5)

-3.0554764

LogD (pH = 7.4)

-3.0554764

Log P

-3.0554764

Molar Refractivity

85.4904

Polarizability

28.26504

Polar Surface Area

52.86

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

[(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]oxy})methylidene]dimethylazanium; tetrafluoroboranuide [(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0²,⁶]dec-8-en-4-yl]oxy})methylidene]dimethylazanium; tetrafluoroboranuide

Synonyms

TNTUO-(Bicyclo[2.2.1]hept-5-ene-2,3-dicarboximido)-N,N,N',N'-tetramethyluronium tetrafluoroborateO-(5-降冰片烯基-2,3-二羰亚胺)-N,N,N′,N′-四甲基脲四氟硼酸盐5-降冰片烯-2,3-二羰基-N,N,N',N'-四甲基脲四氟硼酸酯O-(Bicyclo[2.2.1]hept-5-ene-2,3-dicarboximido)-N,N,N′,N′-tetramethyluronium tetrafluoroborateO-(5-Norbornene-2,3-dicarboximido)-N,N,N′,N′-tetramethyluronium tetrafluoroborate

IUPAC Traditional name

[(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]dec-8-en-4-yl]oxy})methylidene]dimethylazanium tetrafluoroborate [(dimethylamino)({[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0²,⁶]dec-8-en-4-yl]oxy})methylidene]dimethylazanium tetrafluoroborate

Names and Identifiers

Registration numbers

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MDL Number

PubChem SID

PubChem CID

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Properties