ISO046
TL;DR: ISO046 (CAS 96946-55-3) is a chemical compound with molecular formula C53H72N2O12+2 and molecular weight 928.51 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[3-[(1S,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1S,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate
Also Known As: ISO046, (1S,1'S,2S,2'S)-2,2'-((pentane-1,5-diylbis(oxy))bis(3-oxopropane-3,1-diyl))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium), (1S,1'S,2S,2'S)-2,2'-{Pentane-1,5-diylbis[oxy(3-oxopropane-3,1-diyl)]}bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium}, 5-[3-[(1S,2S)-1-[(3,4-Dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1S,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate, Isoquinolinium, 2,2'-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1S,1'S,2S,2'S)-
| Molecular Formula | C53H72N2O12+2 |
|---|---|
| Molecular Weight | 928.51 g/mol |
| LogP | 8.0655 |
| Topological Polar Surface Area | 126.44 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 24 |
| Exact Mass | 928.50854 |
| Heavy Atoms | 67 |
| Complexity | 2158.8367 |
Chemical Identifiers
| CAS Number | 96946-55-3 |
|---|---|
| SMILES | C[N@+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@@+]4(CCC5=CC(=C(C=C5[C@@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C |
Product Overview
ISO046 (CAS 96946-55-3), with molecular formula C53H72N2O12+2 and molecular weight 928.51 g/mol. IUPAC: 5-[3-[(1S,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[(1S,2S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate.
Chemical Property Profile of ISO046
Property Insights of ISO046
The XLogP value of 8.0655 indicates that ISO046 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 126.44 Ų falls within the moderate polarity range, balancing permeability and solubility for ISO046. Following Lipinski's Rule of Five, ISO046 has 0 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ISO046?
The CAS number of ISO046 is 96946-55-3.
What is the molecular formula of ISO046?
The molecular formula of ISO046 is C53H72N2O12+2.
What is the molecular weight of ISO046?
The molecular weight of ISO046 is 928.51 g/mol.
Where can I buy ISO046?
You can request a quote for ISO046 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ISO046?
Yes, KEHONG BIO provides custom synthesis services for ISO046 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.