Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate
TL;DR: Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate (CAS 28798-16-5) is a chemical compound with molecular formula C20H30BrNO3 and molecular weight 411.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(4aR,7R,8aR)-2-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-7-yl] 4-methoxybenzoate bromide
Also Known As: Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate, [(4aR,7R,8aR)-2-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1, [(4aR,7R,8aR)-2-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-7-yl] 4-methoxybenzoate bromide, (4aR,7R,8aR)-2-Ethyl-7-[(4-methoxybenzoyl)oxy]-2-methyldecahydroisoquinolin-2-ium bromide, 2-Ethyl-7-[(4-methoxybenzoyl)oxy]-2-methyldecahydroisoquinolin-2-ium bromide
| Molecular Formula | C20H30BrNO3 |
|---|---|
| Molecular Weight | 411.14 g/mol |
| LogP | 0.5111 |
| Topological Polar Surface Area | 35.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 411.1409 |
| Heavy Atoms | 25 |
| Complexity | 433.0 |
Chemical Identifiers
| CAS Number | 28798-16-5 |
|---|---|
| SMILES | CC[N+]1(CC[C@H]2CC[C@H](C[C@H]2C1)OC(=O)C3=CC=C(C=C3)OC)C.[Br-] |
| InChIKey | KIJQDKHRKBCMOI-SBHIGMQMSA-M |
Product Overview
Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate (CAS 28798-16-5), with molecular formula C20H30BrNO3 and molecular weight 411.14 g/mol. IUPAC: [(4aR,7R,8aR)-2-ethyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-7-yl] 4-methoxybenzoate bromide.
Chemical Property Profile of Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate
Property Insights of Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate
The XLogP value of 0.5111 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate. With a topological polar surface area (TPSA) of 35.5 Ų, Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate 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 Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate?
The CAS number of Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate is 28798-16-5.
What is the molecular formula of Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate?
The molecular formula of Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate is C20H30BrNO3.
What is the molecular weight of Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate?
The molecular weight of Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate is 411.14 g/mol.
Where can I buy Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate?
You can request a quote for Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate?
Yes, KEHONG BIO provides custom synthesis services for Isoquinolium, 1,2,3,4,4a-beta,5,6,7,8,8a-beta-decahydro-2-ethyl-7-alpha-hydroxy-2-methyl-, bromide, p-anisate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.