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CAT: 0926-FA15661-03Size: 50 gDry Ice: NoHazardous: No

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CAT#:0926-FA15661-03Size:50 g

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CAS Number

156311-85-2

Synonyms

7- (Azabenzotriazol-1-yl) oxy tris (dimethylamino) phosphonium hexafluorophosphate

MDL Number

MFCD09263289

Smiles

CN (C) [P+] (N (C) C) (N (C) C) ON1C2=C (C=CC=N2) N=N1.F[P-] (F) (F) (F) (F) F

Molecular Formula

C11H21F6N7OP2

Molecular Weight

443.27 g/mol

Controlled

Chemical Information

(7-Azabenzotriazol-1-yloxy)tris(dimethylamino)phosphonium Hexafluorophosphate

CAS Number	156311-85-2
PubChem CID	21894514
IUPAC Name	tris(dimethylamino)-(triazolo[4,5-b]pyridin-3-yloxy)phosphanium hexafluorophosphate
Molecular Formula	C11H21F6N7OP2
Molecular Weight	443.27
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	5
Heavy Atom Count	27
Formal Charge	0
Complexity	369

SMILES

CN(C)[P+](N(C)C)(N(C)C)ON1C2=C(C=CC=N2)N=N1.F[P-](F)(F)(F)(F)F

InChI

InChI=1S/C11H21N7OP.F6P/c1-15(2)20(16(3)4,17(5)6)19-18-11-10(13-14-18)8-7-9-12-11;1-7(2,3,4,5)6/h7-9H,1-6H3;/q+1;-1

InChIKey

RQBNNDQCKMIUQJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 156311-85-2

CID: 21894514

Formula: C11H21F6N7OP2

MW: 443.27

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	443.27
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	5
Exact Mass	443.11870129
Monoisotopic Mass	443.11870129
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	369
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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