COMU

CAT: 0926-FC15427-01Size: 50 gDry Ice: NoHazardous: No

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CAT#:0926-FC15427-01Size:50 g

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CAS Number

1075198-30-9

Synonyms

COMU;4-{{[ (1-Cyano-2-ethoxy-2-oxoethylidene) amino]oxayl] (dimethylamino) methylene]-hexafluorophosphate

MDL Number

MFCD24368564

Smiles

CCOC (=O) /C (=N\OC (=[N+] (C) C) N1CCOCC1) /C#N.F[P-] (F) (F) (F) (F) F

Molecular Formula

C12H19F6N4O4P

Molecular Weight

428.27 g/mol

Controlled

Chemical Information

(((Z)-(1-Cyano-2-ethoxy-2-oxoethylidene)amino)oxy)-N,N-dimethyl(morpholin-4-yl)methaniminium hexafluorophosphate

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CAS Number	1075198-30-9
PubChem CID	44471148
IUPAC Name	[[(Z)-(1-cyano-2-ethoxy-2-oxoethylidene)amino]oxy-morpholin-4-ylmethylidene]-dimethylazanium hexafluorophosphate
Molecular Formula	C12H19F6N4O4P
Molecular Weight	428.27
Topological Polar Surface Area	87.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	6
Heavy Atom Count	27
Formal Charge	0
Complexity	516

SMILES

CCOC(=O)/C(=N\OC(=[N+](C)C)N1CCOCC1)/C#N.F[P-](F)(F)(F)(F)F

InChI

InChI=1S/C12H19N4O4.F6P/c1-4-19-11(17)10(9-13)14-20-12(15(2)3)16-5-7-18-8-6-16;1-7(2,3,4,5)6/h4-8H2,1-3H3;/q+1;-1/b14-10-;

InChIKey

GPDHNZNLPKYHCN-DZOOLQPHSA-N

Chemical Structure

2D Structure

CAS: 1075198-30-9

CID: 44471148

Formula: C12H19F6N4O4P

MW: 428.27

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	428.27
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	6
Exact Mass	428.10481107
Monoisotopic Mass	428.10481107
Topological Polar Surface Area	87.2 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	516
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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