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Biotinamidocaproyl Hydrazide
CAS: 109276-34-8 | C16H29N5O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
109276-34-8
Molecular Formula:
C16H29N5O3S
Molecular Mass:
371.51 g/mol
Names and Synonyms:
Biotinamidocaproyl Hydrazide
Hexanoic acid, 6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-, hydrazide
Hexanoic acid, 6-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]-, hydrazide, [3aS-(3aα,4β,6aα)]-
Biotinamidocaproyl hydrazide
BACH
EZ-Link Biotin-LC-hydrazide
Identifiers:
SMILES:
NN=C(O)CCCCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
InChI:
InChI=1S/C16H29N5O3S/c17-21-14(23)8-2-1-5-9-18-13(22)7-4-3-6-12-15-11(10-25-12)19-16(24)20-15/h11-12,15H,1-10,17H2,(H,18,22)(H,21,23)(H2,19,20,24)/t11-,12-,15-/m0/s1
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 |
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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 | 371.51 g/mol | CAS Common Chemistry |
| 371.507 g/mol | RDKit | |
| 371.19911078800004 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2CSC(CCCCC(=O)NCCCCCC(=O)NN)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H29N5O3S/c17-21-14(23)8-2-1-5-9-18-13(22)7-4-3-6-12-15-11(10-25-12)19-16(24)20-15/h11-12,15H,1-10,17H2,(H,18,22)(H,21,23)(H2,19,20,24)/t11-,12-,15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IJJWOSAXNHWBPR-HUBLWGQQSA-N | CAS Common Chemistry |
| Name | Biotinamidocaproyl hydrazide | 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 | 135.82 Ų | RDKit |
| LogP | 2.263699999999999 | RDKit |
| Molar Refractivity | 103.13950000000007 | RDKit |
