3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide

C15H30INS — CID 70461135

IUPAC3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESCCCCCCCCCC[N+]1=C(C)SCC1C.[I-]
InChIInChI=1S/C15H30NS.HI/c1-4-5-6-7-8-9-10-11-12-16-14(2)13-17-15(16)3;/h14H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyGLOLWEZHPMJXHW-UHFFFAOYSA-M
MW383.38 g/mol
LogP1.70
Rot. Bonds9

About 3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide

3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide (PubChem CID 70461135) has the molecular formula C15H30INS and a molecular weight of 383.38 g/mol. Its IUPAC name is 3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide.

Molecular Properties

Compound Name3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide
PubChem CID70461135
Molecular FormulaC15H30INS
Molecular Weight383.38 g/mol
Exact Mass383.11
IUPAC Name3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide
SMILESCCCCCCCCCC[N+]1=C(C)SCC1C.[I-]
InChIInChI=1S/C15H30NS.HI/c1-4-5-6-7-8-9-10-11-12-16-14(2)13-17-15(16)3;/h14H,4-13H2,1-3H3;1H/q+1;/p-1
InChIKeyGLOLWEZHPMJXHW-UHFFFAOYSA-M
XLogP1.70
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde
CID 90979411
4-[2-(3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 69451250
1-hexyl-4-(4-methylcyclohexyl)pyridin-1-ium
CID 59218339
3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
CID 13366446
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
1-tridecylpyridin-1-ium iodide
CID 71429526
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
heptahectane
CID 123338944
dopentacontahectane
CID 23391374
dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649

Frequently Asked Questions

What is the IUPAC name of 3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The IUPAC name of 3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide (CID 70461135) is 3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide.
What is the SMILES notation for 3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The canonical SMILES for 3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide is CCCCCCCCCC[N+]1=C(C)SCC1C.[I-].
What is the InChIKey of 3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
The InChIKey is GLOLWEZHPMJXHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30NS.HI/c1-4-5-6-7-8-9-10-11-12-16-14(2)13-17-15(16)3;/h14H,4-13H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide?
3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide has a molecular weight of 383.38 g/mol, XLogP of 1.70, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-2,4-dimethyl-4,5-dihydro-1,3-thiazol-3-ium iodide is sourced from PubChem (CID 70461135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).