| CAS Number | 857447-79-1 |
| Catalog Number | AG00IME0(AGN-PC-0V24KC) |
| Chemical Name | 1-Butanaminium, N,N,N-tributyl-, (diphosphate) (2:1) |
| IUPAC Name | [hydroxy(oxido)phosphoryl] hydrogen phosphate;tetrabutylazanium |
| InChI | InChI=1S/2C16H36N.H4O7P2/c2*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/h2*5-16H2,1-4H3;(H2,1,2,3)(H2,4,5,6)/q2*+1;/p-2 |
| InChI Key | WPGBCELIUCBRKN-UHFFFAOYSA-L |
| MDL Number | MFCD30725739 |
| Molecular Formula | C32H72N2O7P2 |
| Molecular Weight | 658.8708 |
| SMILES | CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=P([O-])(OP([O-])([O-])=O)[O-] |
| Synonyms | Bis(tetrabutylammonium) Dihydrogen Pyrophosphate,
Bis(tetrabutylammonium) Dihydrogen Diphosphate,
857447-79-1,
B5440,
CID11342793,
IUPAC: Hydroxy-(hydroxy-oxido-phosphoryl)oxy-oxido-oxo-phosphorane; Tetrabutylazanium,
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| Complexity | 259 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 660.497g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 660.899g/mol |
| Monoisotopic Mass | 660.497g/mol |
| Rotatable Bond Count | 26 |
| Topological Polar Surface Area | 130A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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