Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal
TL;DR: Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal (CAS 104664-38-2) is a chemical compound with molecular formula C14H16INS2 and molecular weight 388.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[2,2-bis(methylsulfanyl)ethenyl]-2-methylisoquinolin-2-ium iodide
Also Known As: Isoquinolinium, 1-(2,2-bis(methylthio)ethenyl)-2-methyl-, iodide, 2-Methyl-1-(2,2-bis(methylthio)vinyl)isoquinolinium iodide, ISOQUINOLINIUM, 1-(CARBONYLMETHYL)-2-METHYL-, IODIDE, DIMETHYL MERCAPTAL, 1-[2,2-bis(methylsulfanyl)ethenyl]-2-methylisoquinolin-2-ium iodide, 1-[2,2-bis(methylsulfanyl)ethenyl]-2-methylisoquinolinium iodide
| Molecular Formula | C14H16INS2 |
|---|---|
| Molecular Weight | 388.98 g/mol |
| LogP | 0.69 |
| Topological Polar Surface Area | 54.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 388.9769 |
| Heavy Atoms | 18 |
| Complexity | 271.0 |
Chemical Identifiers
| CAS Number | 104664-38-2 |
|---|---|
| SMILES | C[N+]1=C(C2=CC=CC=C2C=C1)C=C(SC)SC.[I-] |
| InChIKey | HJPONRYBZRNYCV-UHFFFAOYSA-M |
Product Overview
Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal (CAS 104664-38-2), with molecular formula C14H16INS2 and molecular weight 388.98 g/mol. IUPAC: 1-[2,2-bis(methylsulfanyl)ethenyl]-2-methylisoquinolin-2-ium iodide.
Chemical Property Profile of Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal
Property Insights of Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal
The XLogP value of 0.69 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal. With a topological polar surface area (TPSA) of 54.5 Ų, Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal has 0 hydrogen bond donor(s) and 3 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 Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal?
The CAS number of Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal is 104664-38-2.
What is the molecular formula of Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal?
The molecular formula of Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal is C14H16INS2.
What is the molecular weight of Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal?
The molecular weight of Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal is 388.98 g/mol.
Where can I buy Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal?
You can request a quote for Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal?
Yes, KEHONG BIO provides custom synthesis services for Isoquinolinium, 1-(carbonylmethyl)-2-methyl-, iodide, dimethyl mercaptal and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.