NKI 9995
TL;DR: NKI 9995 (CAS 111076-90-5) is a chemical compound with molecular formula C26H39ClN2O3 and molecular weight 462.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-(2-methyl-1-oxo-1-phenylpropan-2-yl)imidazol-1-ium-1-yl]methyl dodecanoate chloride
Also Known As: NKI 9995, 1H-Imidazolium, 1-(1,1-dimethyl-2-oxo-2-phenylethyl)-3-(((1-oxododecyl)oxy)methyl)-, chloride, [3-(2-methyl-1-oxo-1-phenyl-propan-2-yl)imidazol-1-yl]methyl Dodecanoate Chloride, [3-(2-methyl-1-oxo-1-phenylpropan-2-yl)imidazol-1-ium-1-yl]methyl dodecanoate chloride, 3-[(Dodecanoyloxy)methyl]-1-(2-methyl-1-oxo-1-phenylpropan-2-yl)-1H-imidazol-3-ium chloride
| Molecular Formula | C26H39ClN2O3 |
|---|---|
| Molecular Weight | 462.26 g/mol |
| LogP | 2.8192 |
| Topological Polar Surface Area | 52.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 16 |
| Exact Mass | 462.26492 |
| Heavy Atoms | 32 |
| Complexity | 529.0 |
Chemical Identifiers
| CAS Number | 111076-90-5 |
|---|---|
| SMILES | CCCCCCCCCCCC(=O)OC[N+]1=CN(C=C1)C(C)(C)C(=O)C2=CC=CC=C2.[Cl-] |
| InChIKey | OVNOXFDOVXWGOY-UHFFFAOYSA-M |
Product Overview
NKI 9995 (CAS 111076-90-5), with molecular formula C26H39ClN2O3 and molecular weight 462.26 g/mol. IUPAC: [3-(2-methyl-1-oxo-1-phenylpropan-2-yl)imidazol-1-ium-1-yl]methyl dodecanoate chloride.
Chemical Property Profile of NKI 9995
Property Insights of NKI 9995
The XLogP value of 2.8192 suggests moderate lipophilicity, balancing water solubility and membrane permeability for NKI 9995. With a topological polar surface area (TPSA) of 52.2 Ų, NKI 9995 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, NKI 9995 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of NKI 9995?
The CAS number of NKI 9995 is 111076-90-5.
What is the molecular formula of NKI 9995?
The molecular formula of NKI 9995 is C26H39ClN2O3.
What is the molecular weight of NKI 9995?
The molecular weight of NKI 9995 is 462.26 g/mol.
Where can I buy NKI 9995?
You can request a quote for NKI 9995 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NKI 9995?
Yes, KEHONG BIO provides custom synthesis services for NKI 9995 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.