5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide

C30H54I2N2O2S2 — CID 11228119

IUPAC5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide
SMILESCOCCc1sc[n+](CCCCCCCCCCCCCCCC[n+]2csc(CCOC)c2C)c1C.[I-].[I-]
InChIInChI=1S/C30H54N2O2S2.2HI/c1-27-29(19-23-33-3)35-25-31(27)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-32-26-36-30(28(32)2)20-24-34-4;;/h25-26H,5-24H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyJQYZKDNQKAOMME-UHFFFAOYSA-L
MW792.72 g/mol
LogP1.55
Rot. Bonds23

About 5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide

5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide (PubChem CID 11228119) has the molecular formula C30H54I2N2O2S2 and a molecular weight of 792.72 g/mol. Its IUPAC name is 5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide.

Molecular Properties

Compound Name5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide
PubChem CID11228119
Molecular FormulaC30H54I2N2O2S2
Molecular Weight792.72 g/mol
Exact Mass792.17
IUPAC Name5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide
SMILESCOCCc1sc[n+](CCCCCCCCCCCCCCCC[n+]2csc(CCOC)c2C)c1C.[I-].[I-]
InChIInChI=1S/C30H54N2O2S2.2HI/c1-27-29(19-23-33-3)35-25-31(27)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-32-26-36-30(28(32)2)20-24-34-4;;/h25-26H,5-24H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyJQYZKDNQKAOMME-UHFFFAOYSA-L
XLogP1.55
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500792.72
LogP ≤ 51.55
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'}

Analyze 5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide with MolForge

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Related Compounds

CID 11377022
CID 11377022
CID 11262692
CID 11262692
CID 49798518
CID 49798518
CID 11377023
CID 11377023
CID 10439511
CID 10439511
CID 11257855
CID 11257855
CID 11273933
CID 11273933
CID 11296887
CID 11296887
CID 11388447
CID 11388447
CID 11422393
CID 11422393
CID 11452508
CID 11452508
CID 11456973
CID 11456973

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The IUPAC name of 5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide (CID 11228119) is 5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide.
What is the SMILES notation for 5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The canonical SMILES for 5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide is COCCc1sc[n+](CCCCCCCCCCCCCCCC[n+]2csc(CCOC)c2C)c1C.[I-].[I-].
What is the InChIKey of 5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
The InChIKey is JQYZKDNQKAOMME-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H54N2O2S2.2HI/c1-27-29(19-23-33-3)35-25-31(27)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-32-26-36-30(28(32)2)20-24-34-4;;/h25-26H,5-24H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide?
5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide has a molecular weight of 792.72 g/mol, XLogP of 1.55, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethyl)-3-[16-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]hexadecyl]-4-methyl-1,3-thiazol-3-ium diiodide is sourced from PubChem (CID 11228119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).