异硫蓝
TL;DR: 异硫蓝 (CAS 748080-29-7) is a chemical compound with molecular formula C27H33N2O6S2+ and molecular weight 545.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异硫蓝
[4-[[4-(diethylamino)phenyl]-(2,5-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
Also Known As: ISOSULFAN BLUE, Isosulfan blue inner salt, [4-[[4-(diethylamino)phenyl]-(2,5-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium, 4-{[4-(Diethylamino)phenyl](2,5-disulfophenyl)methylidene}-N,N-diethylcyclohexa-2,5-dien-1-iminium
| Molecular Formula | C27H33N2O6S2+ |
|---|---|
| Molecular Weight | 545.18 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 132.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 9 |
| Exact Mass | 545.178 |
| Heavy Atoms | 37 |
| Complexity | 1060.0 |
Chemical Identifiers
| CAS Number | 748080-29-7 |
|---|---|
| SMILES | CCN(CC)C1=CC=C(C=C1)C(=C2C=CC(=[N+](CC)CC)C=C2)C3=C(C=CC(=C3)S(=O)(=O)O)S(=O)(=O)O |
| InChIKey | YFKDCGWIINMRQY-UHFFFAOYSA-O |
Product Overview
异硫蓝 (CAS 748080-29-7), with molecular formula C27H33N2O6S2+ and molecular weight 545.18 g/mol. IUPAC: [4-[[4-(diethylamino)phenyl]-(2,5-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.
Chemical Property Profile of 异硫蓝
Property Insights of 异硫蓝
The XLogP value of 3.6 indicates that ISOSULFAN BLUE is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 132.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 异硫蓝. Following Lipinski's Rule of Five, ISOSULFAN BLUE has 2 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ISOSULFAN BLUE?
The CAS number of ISOSULFAN BLUE is 748080-29-7.
What is the molecular formula of ISOSULFAN BLUE?
The molecular formula of ISOSULFAN BLUE is C27H33N2O6S2+.
What is the molecular weight of ISOSULFAN BLUE?
The molecular weight of ISOSULFAN BLUE is 545.18 g/mol.
Where can I buy ISOSULFAN BLUE?
You can request a quote for ISOSULFAN BLUE directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ISOSULFAN BLUE?
Yes, KEHONG BIO provides custom synthesis services for ISOSULFAN BLUE and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.