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Molecule
Homoarginine
CAS: 156-86-5 · C7H16N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 156-86-5
- Molecular Formula
- C7H16N4O2
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
156-86-5
SMILES
N=C(N)NCCCC[C@H](N)C(=O)O
InChI Key
QUOGESRFPZDMMT-YFKPBYRVSA-N
InChI
InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
Names and Synonyms
- Homoarginine Common Name
- L-Lysine, N6-(aminoiminomethyl)- Synonym
- Lysine, N6-amidino-, L- Synonym
- Lysine, N6-amidino- Synonym
- N6-(Aminoiminomethyl)-L-lysine Synonym
- Homoarginine Synonym
- L-Homoarginine Synonym
- Homo-L-arginine Synonym
- NSC 27429 Synonym
- NSC 88868 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.231 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Homoarginine | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(N)CCCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QUOGESRFPZDMMT-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 207-209 °C | CAS Common Chemistry |
| Name | L-Homoarginine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 125.22000000000001 Ų | RDKit |
| 125.22 Ų | RDKit | |
| 113.37 Ų | chempirical lib | |
| LogP | -0.9483299999999992 | RDKit |
| -0.9483 | RDKit | |
| Molar Refractivity | 49.379000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 188.127325752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 188.23 g/mol. Edit any field — others recompute live.
