RefChem:138113
TL;DR: RefChem:138113 (CAS 63217-00-5) is a chemical compound with molecular formula C27H32N2O7S and molecular weight 528.193 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-[[4-[bis(2-hydroxyethyl)amino]phenyl]-[4-[bis(2-hydroxyethyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
Also Known As: Ethanaminium, N-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl](3-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-2-hydroxy-N-(2-hydroxyethyl)-, inner salt, 3-({4-[bis(2-hydroxyethyl)amino]phenyl}{4-[bis(2-hydroxyethyl)iminio]cyclohexa-2,5-dien-1-ylidene}methyl)benzenesulfonate, Ethanaminium, N-(4-((4-(bis(2-hydroxyethyl)amino)phenyl)(3-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-2-hydroxy-N-(2-hydroxyethyl)-, inner salt, Ethanaminium, N-(4-((4-bis(2-hydroxyethyl)amino)phenyl)(3-sulfophenyl)methylene)-2,5-cyclohexadien-1-ylidene)-2-hydroxy-N-(2-hydroxyethyl)-, hydroxide, inner salt, 3-({4-[bis(2-hydroxyethyl)amino]phenyl}({4-[bis(2-hydroxyethyl)iminiumyl]cyclohexa-2,5-dien-1-ylidene})methyl)benzene-1-sulfonate
Technical Specifications
| Molecular Formula | C27H32N2O7S |
| Molecular Weight | 528.193 g/mol |
| XLogP | 0.6 |
| Topological Polar Surface Area (TPSA) | 153.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 528.193 Da |
| Heavy Atoms | 37 |
| Complexity | 867.0 |
| SMILES | C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=C2C=CC(=[N+](CCO)CCO)C=C2)C3=CC=C(C=C3)N(CCO)CCO |
| InChIKey | OBUIQLBAKJEFLP-UHFFFAOYSA-N |
Chemical Property Profile of RefChem:138113
Property Insights of RefChem:138113
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:138113. The TPSA of 153.0 Ų indicates high polarity, suggesting RefChem:138113 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:138113 has 4 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of RefChem:138113?
The CAS number of RefChem:138113 is 63217-00-5.
What is the molecular formula of RefChem:138113?
The molecular formula of RefChem:138113 is C27H32N2O7S.
What is the molecular weight of RefChem:138113?
The molecular weight of RefChem:138113 is 528.193 g/mol.
Where can I buy RefChem:138113?
You can request a quote for RefChem:138113 directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for RefChem:138113?
Yes, CoreyChem provides custom synthesis services for RefChem:138113 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.