5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide

C24H42I2N2S2 — CID 10439511

IUPAC5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide
SMILESCCc1sc[n+](CCCCCCCCCCCC[n+]2csc(CC)c2C)c1C.[I-].[I-]
InChIInChI=1S/C24H42N2S2.2HI/c1-5-23-21(3)25(19-27-23)17-15-13-11-9-7-8-10-12-14-16-18-26-20-28-24(6-2)22(26)4;;/h19-20H,5-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNOUOQTPDNPMPTP-UHFFFAOYSA-L
MW676.56 g/mol
LogP0.74
Rot. Bonds15

About 5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide

5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide (PubChem CID 10439511) has the molecular formula C24H42I2N2S2 and a molecular weight of 676.56 g/mol. Its IUPAC name is 5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide.

Molecular Properties

Compound Name5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide
PubChem CID10439511
Molecular FormulaC24H42I2N2S2
Molecular Weight676.56 g/mol
Exact Mass676.09
IUPAC Name5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide
SMILESCCc1sc[n+](CCCCCCCCCCCC[n+]2csc(CC)c2C)c1C.[I-].[I-]
InChIInChI=1S/C24H42N2S2.2HI/c1-5-23-21(3)25(19-27-23)17-15-13-11-9-7-8-10-12-14-16-18-26-20-28-24(6-2)22(26)4;;/h19-20H,5-18H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNOUOQTPDNPMPTP-UHFFFAOYSA-L
XLogP0.74
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.56
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The IUPAC name of 5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide (CID 10439511) is 5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide.
What is the SMILES notation for 5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The canonical SMILES for 5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide is CCc1sc[n+](CCCCCCCCCCCC[n+]2csc(CC)c2C)c1C.[I-].[I-].
What is the InChIKey of 5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The InChIKey is NOUOQTPDNPMPTP-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H42N2S2.2HI/c1-5-23-21(3)25(19-27-23)17-15-13-11-9-7-8-10-12-14-16-18-26-20-28-24(6-2)22(26)4;;/h19-20H,5-18H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide has a molecular weight of 676.56 g/mol, XLogP of 0.74, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[12-(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)dodecyl]-4-methyl-1,3-thiazol-3-ium diiodide is sourced from PubChem (CID 10439511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).