5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide

C22H38I2N2O2S2 — CID 11296887

IUPAC5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide
SMILESCOCCc1sc[n+](CCCCCCCC[n+]2csc(CCOC)c2C)c1C.[I-].[I-]
InChIInChI=1S/C22H38N2O2S2.2HI/c1-19-21(11-15-25-3)27-17-23(19)13-9-7-5-6-8-10-14-24-18-28-22(20(24)2)12-16-26-4;;/h17-18H,5-16H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyBYFFMLJBIGANFN-UHFFFAOYSA-L
MW680.50 g/mol
LogP-1.57
Rot. Bonds15

About 5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide

5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide (PubChem CID 11296887) has the molecular formula C22H38I2N2O2S2 and a molecular weight of 680.50 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide.

Molecular Properties

Compound Name5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide
PubChem CID11296887
Molecular FormulaC22H38I2N2O2S2
Molecular Weight680.50 g/mol
Exact Mass680.05
IUPAC Name5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide
SMILESCOCCc1sc[n+](CCCCCCCC[n+]2csc(CCOC)c2C)c1C.[I-].[I-]
InChIInChI=1S/C22H38N2O2S2.2HI/c1-19-21(11-15-25-3)27-17-23(19)13-9-7-5-6-8-10-14-24-18-28-22(20(24)2)12-16-26-4;;/h17-18H,5-16H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyBYFFMLJBIGANFN-UHFFFAOYSA-L
XLogP-1.57
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.50
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The IUPAC name of 5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide (CID 11296887) is 5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide.
What is the SMILES notation for 5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The canonical SMILES for 5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide is COCCc1sc[n+](CCCCCCCC[n+]2csc(CCOC)c2C)c1C.[I-].[I-].
What is the InChIKey of 5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The InChIKey is BYFFMLJBIGANFN-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H38N2O2S2.2HI/c1-19-21(11-15-25-3)27-17-23(19)13-9-7-5-6-8-10-14-24-18-28-22(20(24)2)12-16-26-4;;/h17-18H,5-16H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide?
5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide has a molecular weight of 680.50 g/mol, XLogP of -1.57, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-3-[8-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]octyl]-4-methyl-1,3-thiazol-3-ium diiodide is sourced from PubChem (CID 11296887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).