4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate
TL;DR: 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate (CAS 63149-24-6) is a chemical compound with molecular formula C19H23NO3S and molecular weight 345.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate
Also Known As: Allylmalonic acid, 1,1,2-Trimethyl-3-(4-sulphonatobutyl)-1H-benz(e)indolium, Indocyanine Green Impurity 1, Indocyanine Green Impurity 13, 1,1,2-Trimethyl-3-(4-sulfobutyl)-1h-benz[e]indoliumhydroxide,innersalt
| Molecular Formula | C19H23NO3S |
|---|---|
| Molecular Weight | 345.14 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 68.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 345.13986 |
| Heavy Atoms | 24 |
| Complexity | 589.0 |
Chemical Identifiers
| CAS Number | 63149-24-6 |
|---|---|
| SMILES | CC1=[N+](C2=C(C1(C)C)C3=CC=CC=C3C=C2)CCCCS(=O)(=O)[O-] |
| InChIKey | GJCURKVOCXJAIV-UHFFFAOYSA-N |
Product Overview
4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate (CAS 63149-24-6), with molecular formula C19H23NO3S and molecular weight 345.14 g/mol. IUPAC: 4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate.
Chemical Property Profile of 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate
Property Insights of 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate. The TPSA of 68.6 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate. Following Lipinski's Rule of Five, 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate 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 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate?
The CAS number of 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate is 63149-24-6.
What is the molecular formula of 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate?
The molecular formula of 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate is C19H23NO3S.
What is the molecular weight of 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate?
The molecular weight of 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate is 345.14 g/mol.
Where can I buy 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate?
You can request a quote for 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate?
Yes, KEHONG BIO provides custom synthesis services for 4-(1,1,2-Trimethyl-1H-benzo(E)indolium-3-yl)butane-1-sulfonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.