C28H31N2S2.I
TL;DR: C28H31N2S2.I (CAS 20517-94-6) is a chemical compound with molecular formula C28H31IN2S2 and molecular weight 586.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide
Also Known As: EINECS 243-858-3, NK 1836, 3-ethyl-2-{[(1E)-3-{[(2Z)-3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]methyl}-5,5-dimethylcyclohex-2-en-1-ylidene]methyl}-1,3-benzothiazol-3-ium iodide, 3,3'-DIETHYL-9,11,9',11'-BIS -THIAPENTACARBOCYANINEIODIDE, (2Z)-3-Ethyl-2-[[(3Z)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;iodide
| Molecular Formula | C28H31IN2S2 |
|---|---|
| Molecular Weight | 586.10 g/mol |
| LogP | 4.8161 |
| Topological Polar Surface Area | 7.12 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 586.09735 |
| Heavy Atoms | 33 |
| Complexity | 1265.893 |
Chemical Identifiers
| CAS Number | 20517-94-6 |
|---|---|
| SMILES | CCN\1C2=CC=CC=C2S/C1=C\C3=C/C(=C/C4=[N+](C5=CC=CC=C5S4)CC)/CC(C3)(C)C.[I-] |
Product Overview
C28H31N2S2.I (CAS 20517-94-6), with molecular formula C28H31IN2S2 and molecular weight 586.10 g/mol. IUPAC: (2Z)-3-ethyl-2-[[(3E)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide.
Chemical Property Profile of C28H31N2S2.I
Property Insights of C28H31N2S2.I
The XLogP value of 4.8161 indicates that C28H31N2S2.I is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 7.12 Ų, C28H31N2S2.I exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, C28H31N2S2.I has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C28H31N2S2.I?
The CAS number of C28H31N2S2.I is 20517-94-6.
What is the molecular formula of C28H31N2S2.I?
The molecular formula of C28H31N2S2.I is C28H31IN2S2.
What is the molecular weight of C28H31N2S2.I?
The molecular weight of C28H31N2S2.I is 586.10 g/mol.
Where can I buy C28H31N2S2.I?
You can request a quote for C28H31N2S2.I directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C28H31N2S2.I?
Yes, KEHONG BIO provides custom synthesis services for C28H31N2S2.I and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.