chempirical

Tris(tetrabutylammonium) hydrogen pyrophosphate

C48H109N3O7P2CAS 76947-02-9902.36 g/mol

Open in Covalent MOL file
N+N+N+HOPOO−OPOO−O−
PhosphateQuaternary ammonium

Properties

Molecular formula
C48H109N3O7P2
Molar mass
902.36 g/mol
Exact mass
901.7741 Da
logP
12.30Crippen estimate
Polar surface area
132.8 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
38

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
76947-02-9
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.OP(=O)([O-])OP(=O)([O-])[O-]
InChIKey
BMTUFQKYWWLCLC-UHFFFAOYSA-K
InChI
InChI=1S/3C16H36N.H4O7P2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-8(2,3)7-9(4,5)6/h3*5-16H2,1-4H3;(H2,1,2,3)(H2,4,5,6)/q3*+1;/p-3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Tris(tetrabutylammonium) hydrogen pyrophosphate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tetra-n-butylammonium iodide311-28-4Salt Tetra-n-butylammonium fluoride429-41-4Salt Tetrabutylammonium bromide1643-19-2Salt Tetrabutylammonium chloride1112-67-0Salt Tetrabutylammonium hexafluorophosphate3109-63-5Salt Tetrabutylammonium hydroxide2052-49-5Salt Tetrabutylammonium tribromide38932-80-8Salt Tetrabutylammonium tetrafluoroborate429-42-5Salt Tetrabutylammonium borohydride33725-74-5Salt Tetrabutylammonium hydrogen sulfate32503-27-8Salt Tetrabutylammonium perchlorate1923-70-2Salt Tetrabutylammonium acetate10534-59-5Salt

Similar compounds

Potassium cetyl phosphate17026-85-644 % similar Emulsiphos19035-79-144 % similar Phosphocholine107-73-336 % similar Tetrahexylammonium hydrogen sulfate32503-34-734 % similar Bis(tributylammonium) pyrophosphate5975-18-833 % similar Copper pyrophosphate10102-90-633 % similar Disodium pyrophosphate7758-16-933 % similar Tetrapentylammonium iodide2498-20-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook