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Molecule
Nhs-Lc-Biotin
CAS: 72040-63-2 · C20H30N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72040-63-2
- Molecular Formula
- C20H30N4O6S
- Molecular Mass
- 454.55 g/mol
Identifiers
CAS Registry Number
72040-63-2
SMILES
O=C(CCCCCN=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21)ON1C(=O)CCC1=O
InChI Key
UVGHPGOONBRLCX-NJSLBKSFSA-N
InChI
InChI=1S/C20H30N4O6S/c25-15(7-4-3-6-14-19-13(12-31-14)22-20(29)23-19)21-11-5-1-2-8-18(28)30-24-16(26)9-10-17(24)27/h13-14,19H,1-12H2,(H,21,25)(H2,22,23,29)/t13-,14-,19-/m0/s1
Names and Synonyms
- Nhs-Lc-Biotin Synonym
- Hexanoic acid, 6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- 1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]hexahydro-2-oxo-, [3aS-(3aα,4β,6aα)]- Synonym
- 1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]hexahydro-2-oxo-, (3aS,4S,6aR)- Synonym
- N-Hydroxysuccinimidyl 6-(biotinamido)hexanoate Synonym
- N-Hydroxysuccinimidyl biotinamidocaproate Synonym
- NHS-LC-Biotin Synonym
- N-[5-(Succinimidyloxycarbonyl)pentyl]biotin amide Synonym
- Succinimidyl-6-(biotinamido) hexanoate Synonym
- D-(+)-Biotinyl-ε-aminocaproic acid N-hydroxysuccimide ester Synonym
- B 1582 Synonym
- 6-[(Biotinyl)amino]hexanoic acid N-hydroxysuccinimide ester Synonym
- 5-(N-Succinimidyloxycarbonyl)pentyl d-biotinamide Synonym
- EZ-Link NHS-LC-Biotin Synonym
- Biotin-LC-NHS Synonym
- Biotin-X, SE Synonym
- Biotinamidocaproate N-hydroxysuccinimide ester Synonym
- Enzotin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 454.55 g/mol | CAS Common Chemistry |
| 454.5490000000002 g/mol | RDKit | |
| 454.549 g/mol | RDKit | |
| 454.542 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NC2CSC(CCCCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H30N4O6S/c25-15(7-4-3-6-14-19-13(12-31-14)22-20(29)23-19)21-11-5-1-2-8-18(28)30-24-16(26)9-10-17(24)27/h13-14,19H,1-12H2,(H,21,25)(H2,22,23,29)/t13-,14-,19-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UVGHPGOONBRLCX-NJSLBKSFSA-N | CAS Common Chemistry |
| Name | NHS-LC-Biotin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 140.89 Ų | RDKit |
| LogP | 2.0407 | RDKit |
| Molar Refractivity | 116.06730000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 454.18860567999997 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 |
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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 = 454.55 g/mol. Edit any field — others recompute live.
