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Molecule
Biocytin
CAS: 576-19-2 · C16H28N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 576-19-2
- Molecular Formula
- C16H28N4O4S
- Molecular Mass
- 372.49 g/mol
Identifiers
CAS Registry Number
576-19-2
SMILES
N[C@@H](CCCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21)C(=O)O
InChI Key
BAQMYDQNMFBZNA-MNXVOIDGSA-N
InChI
InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1
Names and Synonyms
- Biocytin Common Name
- L-Lysine, N6-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]- Synonym
- Lysine, N6-[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)valeryl]-, L- Synonym
- L-Lysine, N6-[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]-, [3aS-(3aα,4β,6aα)]- Synonym
- 1H-Thieno[3,4-d]imidazole, L-lysine deriv. Synonym
- N6-[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-L-lysine Synonym
- Biocytin Synonym
- ε-N-Biotinyl-L-lysine Synonym
- (+)-Biocytin Synonym
- d-Biocytin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.49 g/mol | CAS Common Chemistry |
| 372.49100000000004 g/mol | RDKit | |
| 372.491 g/mol | RDKit | |
| 372.484 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Biocytin | CAS Common Chemistry |
| Canonical SMILES | O=C1NC2CSC(CCCCC(=O)NCCCCC(N)C(=O)O)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11-,12-,14-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BAQMYDQNMFBZNA-MNXVOIDGSA-N | CAS Common Chemistry |
| Melting Point | 230-240 °C (decomp) | CAS Common Chemistry |
| Name | Biocytin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 140.53 Ų | RDKit |
| LogP | 1.4552999999999994 | RDKit |
| 1.4553 | RDKit | |
| Molar Refractivity | 99.88250000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8125 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 372.1831263759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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.
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MW = 372.49 g/mol. Edit any field — others recompute live.
