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Molecule
Triaminodil
CAS: 55921-65-8 · C8H13N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55921-65-8
- Molecular Formula
- C8H13N5O
- Molecular Mass
- 195.23 g/mol
Identifiers
CAS Registry Number
55921-65-8
SMILES
N=c1[nH]c(N2CCCC2)cc(N)[n+]1[O-]
InChI Key
FMVJDYVWXJHAFZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H13N5O/c9-6-5-7(11-8(10)13(6)14)12-3-1-2-4-12/h5H,1-4,9H2,(H2,10,11)
Names and Synonyms
- Triaminodil Synonym
- 2,4-Pyrimidinediamine, 6-(1-pyrrolidinyl)-, 3-oxide Synonym
- 2,4-Diamino-6-pyrrolidinopyrimidine 3-oxide Synonym
- Triaminodil Synonym
- 2,6-Diamino-4-(pyrrolidin-1-yl)pyrimidine 1-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.23 g/mol | CAS Common Chemistry |
| 195.22600000000003 g/mol | RDKit | |
| 195.226 g/mol | RDKit | |
| Canonical SMILES | O=N1=C(N=C(C=C1N)N2CCCC2)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H13N5O/c9-6-5-7(11-8(10)13(6)14)12-3-1-2-4-12/h5H,1-4,9H2,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FMVJDYVWXJHAFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 278 °C (decomp) | CAS Common Chemistry |
| Name | Triaminodil | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.84 Ų | RDKit |
| LogP | -0.6900300000000001 | RDKit |
| -0.69 | RDKit | |
| Molar Refractivity | 51.46680000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 195.112010036 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 = 195.23 g/mol. Edit any field — others recompute live.
