RefChem:1097531
TL;DR: RefChem:1097531 (CAS 68797-89-7) is a chemical compound with molecular formula C46H46N10O8S2 and molecular weight 930.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-3-[4-(4-amino-2-imino-1-methylpyrimidin-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(4-amino-2-imino-1-methylpyrimidin-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid)
Also Known As: Pyrimidinium, 2,4-diamino-5-(p-(p-((p-(2,4-diamino-1-methylpyrimidinium-5-yl)phenyl)carbamoyl)cinnamamido)phenyl)-1-methyl-, di-p-toluenesulfonate, 4-[(E)-3-[4-(4-amino-2-imino-1-methylpyrimidin-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(4-amino-2-imino-1-methylpyrimidin-5-yl)phenyl]benzamide; 4-methylbenzenesulfonic acid, RefChem:1097531
| Molecular Formula | C46H46N10O8S2 |
|---|---|
| Molecular Weight | 930.29 g/mol |
| LogP | 5.99858 |
| Topological Polar Surface Area | 302.32 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 930.2941 |
| Heavy Atoms | 66 |
| Complexity | 3173.3767 |
Chemical Identifiers
| CAS Number | 68797-89-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CN1C=C(C(=NC1=N)N)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CN(C(=N)N=C5N)C |
Product Overview
RefChem:1097531 (CAS 68797-89-7), with molecular formula C46H46N10O8S2 and molecular weight 930.29 g/mol. IUPAC: 4-[(E)-3-[4-(4-amino-2-imino-1-methylpyrimidin-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(4-amino-2-imino-1-methylpyrimidin-5-yl)phenyl]benzamide;bis(4-methylbenzenesulfonic acid).
Chemical Property Profile of RefChem:1097531
Property Insights of RefChem:1097531
The XLogP value of 5.99858 indicates that RefChem:1097531 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 302.32 Ų indicates high polarity, suggesting RefChem:1097531 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:1097531 has 8 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 RefChem:1097531?
The CAS number of RefChem:1097531 is 68797-89-7.
What is the molecular formula of RefChem:1097531?
The molecular formula of RefChem:1097531 is C46H46N10O8S2.
What is the molecular weight of RefChem:1097531?
The molecular weight of RefChem:1097531 is 930.29 g/mol.
Where can I buy RefChem:1097531?
You can request a quote for RefChem:1097531 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1097531?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1097531 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.