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1,4-Butanediamine, N-(3-Aminopropyl)-, Phosphate (2:3)
CAS: 49721-50-8 | C7H22N3O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
49721-50-8
Molecular Formula:
C7H22N3O4P
Molecular Mass:
243.24 g/mol
Names and Synonyms:
1,4-Butanediamine, N-(3-Aminopropyl)-, Phosphate (2:3)
1,4-Butanediamine, N-(3-aminopropyl)-, phosphate (2:3)
Spermidine phosphate
Identifiers:
SMILES:
NCCCCNCCCN.O=P(O)(O)O
InChI:
InChI=1S/C7H19N3.H3O4P/c8-4-1-2-6-10-7-3-5-9;1-5(2,3)4/h10H,1-9H2;(H3,1,2,3,4)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.24 g/mol | CAS Common Chemistry |
| 243.244 g/mol | RDKit | |
| 243.134792814 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.NCCCNCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H19N3.H3O4P/c8-4-1-2-6-10-7-3-5-9;1-5(2,3)4/h10H,1-9H2;(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=LEYFIQPTQUZRIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Butanediamine, N-(3-aminopropyl)-, phosphate (2:3) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 141.82999999999998 Ų | RDKit |
| LogP | -1.2648999999999984 | RDKit |
| Molar Refractivity | 59.092400000000026 | RDKit |
