1,4-Butanediamine, N-(3-aminopropyl)-, phosphate (2:3)
PubChem CID: 39519
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| Compound Synonyms | SPD phosphate, 1,4-BUTANEDIAMINE, N-(3-AMINOPROPYL)-, PHOSPHATE (2:3), CCRIS 3614, EINECS 256-447-9, N-(3-Aminopropyl)-1,4-butanediamine, phosphate, AI3-51850, DTXSID2068509, 4-azaniumylbutyl(3-azaniumylpropyl)azanium, hydrogen phosphate, 1,4-Butanediamine, N-(3-aminopropyl)-, phosphate (2:3), hexahydrate, DTXCID8040725, Bis(N-(3-ammoniopropyl)-N,N'-butan-1,4-diyldiammonio) trihydrogen triphosphate |
|---|---|
| Topological Polar Surface Area | 394.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-azaniumylbutyl(3-azaniumylpropyl)azanium, hydrogen phosphate |
| Prediction Hob | 0.0 |
| Molecular Formula | C14H47N6O12P3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQFVSMCFDFGRDX-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.899 |
| Rotatable Bond Count | 14.0 |
| Logd | -2.154 |
| Compound Name | 1,4-Butanediamine, N-(3-aminopropyl)-, phosphate (2:3) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.246 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 584.48 |
| Covalent Unit Count | 5.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 6.9984116 |
| Inchi | InChI=1S/2C7H19N3.3H3O4P/c2*8-4-1-2-6-10-7-3-5-9, 3*1-5(2,3)4/h2*10H,1-9H2, 3*(H3,1,2,3,4) |
| Smiles | C(CC[NH2+]CCC[NH3+])C[NH3+].C(CC[NH2+]CCC[NH3+])C[NH3+].OP(=O)([O-])[O-].OP(=O)([O-])[O-].OP(=O)([O-])[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Retusa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients