2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide

C22H38I2N2O2S2 — CID 11273933

IUPAC2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide
SMILESCc1c(CCO)sc[n+]1CCCCCCCCCC[n+]1csc(CCO)c1C.[I-].[I-]
InChIInChI=1S/C22H38N2O2S2.2HI/c1-19-21(11-15-25)27-17-23(19)13-9-7-5-3-4-6-8-10-14-24-18-28-22(12-16-26)20(24)2;;/h17-18,25-26H,3-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyPNTCRJCREMUMDK-UHFFFAOYSA-L
MW680.50 g/mol
LogP-2.10
Rot. Bonds15

About 2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide

2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide (PubChem CID 11273933) has the molecular formula C22H38I2N2O2S2 and a molecular weight of 680.50 g/mol. Its IUPAC name is 2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide.

Molecular Properties

Compound Name2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide
PubChem CID11273933
Molecular FormulaC22H38I2N2O2S2
Molecular Weight680.50 g/mol
Exact Mass680.05
IUPAC Name2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide
SMILESCc1c(CCO)sc[n+]1CCCCCCCCCC[n+]1csc(CCO)c1C.[I-].[I-]
InChIInChI=1S/C22H38N2O2S2.2HI/c1-19-21(11-15-25)27-17-23(19)13-9-7-5-3-4-6-8-10-14-24-18-28-22(12-16-26)20(24)2;;/h17-18,25-26H,3-16H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyPNTCRJCREMUMDK-UHFFFAOYSA-L
XLogP-2.10
TPSA48.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.50
LogP ≤ 5-2.10
H-Bond Donors ≤ 52
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'}

Analyze 2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide?
The IUPAC name of 2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide (CID 11273933) is 2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide.
What is the SMILES notation for 2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide?
The canonical SMILES for 2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide is Cc1c(CCO)sc[n+]1CCCCCCCCCC[n+]1csc(CCO)c1C.[I-].[I-].
What is the InChIKey of 2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide?
The InChIKey is PNTCRJCREMUMDK-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H38N2O2S2.2HI/c1-19-21(11-15-25)27-17-23(19)13-9-7-5-3-4-6-8-10-14-24-18-28-22(12-16-26)20(24)2;;/h17-18,25-26H,3-16H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide?
2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide has a molecular weight of 680.50 g/mol, XLogP of -2.10, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[10-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]decyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide is sourced from PubChem (CID 11273933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).