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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
Names and Synonyms:
Biocytin
L-Lysine, N6-[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-
Lysine, N6-[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)valeryl]-, L-
L-Lysine, N6-[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]-, [3aS-(3aα,4β,6aα)]-
1H-Thieno[3,4-d]imidazole, L-lysine deriv.
N6-[5-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]-L-lysine
Biocytin
ε-N-Biotinyl-L-lysine
(+)-Biocytin
d-Biocytin
Identifiers:
SMILES:
N[C@@H](CCCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21)C(=O)O
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
Key Properties
Melting Point
230-240 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.49 g/mol | CAS Common Chemistry |
| 372.49100000000004 g/mol | RDKit | |
| 372.1831263759999 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 99.88250000000006 | RDKit |
