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Molecule
Spermidine Trihydrochloride
CAS: 334-50-9 · C7H22Cl3N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 334-50-9
- Molecular Formula
- C7H22Cl3N3
- Molecular Mass
- 254.63 g/mol
Identifiers
CAS Registry Number
334-50-9
SMILES
Cl.Cl.Cl.NCCCCNCCCN
InChI Key
LCNBIHVSOPXFMR-UHFFFAOYSA-N
InChI
InChI=1S/C7H19N3.3ClH/c8-4-1-2-6-10-7-3-5-9;;;/h10H,1-9H2;3*1H
Names and Synonyms
- Spermidine Trihydrochloride Common Name
- 1,4-Butanediamine, N1-(3-aminopropyl)-, hydrochloride (1:3) Synonym
- 1,4-Butanediamine, N-(3-aminopropyl)-, trihydrochloride Synonym
- Spermidine trihydrochloride Synonym
- Spermidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 256-258 °C | CAS Common Chemistry |
| Molecular Mass | 254.63 g/mol | CAS Common Chemistry |
| 254.63299999999995 g/mol | RDKit | |
| 254.633 g/mol | RDKit | |
| 254.624 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NCCCNCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H19N3.3ClH/c8-4-1-2-6-10-7-3-5-9;;;/h10H,1-9H2;3*1H | CAS Common Chemistry |
| InChI Key | InChIKey=LCNBIHVSOPXFMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Spermidine trihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.07 Ų | RDKit |
| LogP | 0.9291 | RDKit |
| Molar Refractivity | 66.57350000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 253.08793074399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 254.63 g/mol. Edit any field — others recompute live.
