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Molecule
1,4-Butanediamine, N-(3-Aminopropyl)-, Phosphate (2:3)
CAS: 49721-50-8 · C7H22N3O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 49721-50-8
- Molecular Formula
- C7H22N3O4P
- Molecular Mass
- 243.24 g/mol
Identifiers
CAS Registry Number
49721-50-8
SMILES
NCCCCNCCCN.O=P(O)(O)O
InChI Key
LEYFIQPTQUZRIJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,4-Butanediamine, N-(3-Aminopropyl)-, Phosphate (2:3) Systematic Name
- 1,4-Butanediamine, N-(3-aminopropyl)-, phosphate (2:3) Synonym
- Spermidine phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.24 g/mol | CAS Common Chemistry |
| 243.244 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 |
| 141.83 Ų | RDKit | |
| 155.42 Ų | chempirical lib | |
| LogP | -1.2648999999999984 | RDKit |
| -1.2649 | RDKit | |
| Molar Refractivity | 59.092400000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 243.134792814 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 243.24 g/mol. Edit any field — others recompute live.
