3-heptyl-2-methyl-1,3-thiazol-3-ium

C11H20NS+ — CID 87997438

IUPAC3-heptyl-2-methyl-1,3-thiazol-3-ium
SMILESCCCCCCC[n+]1ccsc1C
InChIInChI=1S/C11H20NS/c1-3-4-5-6-7-8-12-9-10-13-11(12)2/h9-10H,3-8H2,1-2H3/q+1
InChIKeyFQNQIJSPPIAFBM-UHFFFAOYSA-N
MW198.35 g/mol
LogP3.31
Rot. Bonds6

About 3-heptyl-2-methyl-1,3-thiazol-3-ium

3-heptyl-2-methyl-1,3-thiazol-3-ium (PubChem CID 87997438) has the molecular formula C11H20NS+ and a molecular weight of 198.35 g/mol. Its IUPAC name is 3-heptyl-2-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-heptyl-2-methyl-1,3-thiazol-3-ium
PubChem CID87997438
Molecular FormulaC11H20NS+
Molecular Weight198.35 g/mol
Exact Mass198.13
IUPAC Name3-heptyl-2-methyl-1,3-thiazol-3-ium
SMILESCCCCCCC[n+]1ccsc1C
InChIInChI=1S/C11H20NS/c1-3-4-5-6-7-8-12-9-10-13-11(12)2/h9-10H,3-8H2,1-2H3/q+1
InChIKeyFQNQIJSPPIAFBM-UHFFFAOYSA-N
XLogP3.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-2-methyl-1,3-thiazol-3-ium
CID 151852754
2-methyl-3-[3-(2-methyl-1,3-thiazol-3-ium-3-yl)propyl]-1,3-thiazol-3-ium
CID 21043328
2-methyl-3-octyl-1,3-oxazol-3-ium
CID 151190612
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
3-heptyl-2,4-dimethyl-1,3-thiazol-3-ium iodide
CID 13366446
bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-2-methyl-1,3-thiazol-3-ium?
The IUPAC name of 3-heptyl-2-methyl-1,3-thiazol-3-ium (CID 87997438) is 3-heptyl-2-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-heptyl-2-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-heptyl-2-methyl-1,3-thiazol-3-ium is CCCCCCC[n+]1ccsc1C.
What is the InChIKey of 3-heptyl-2-methyl-1,3-thiazol-3-ium?
The InChIKey is FQNQIJSPPIAFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20NS/c1-3-4-5-6-7-8-12-9-10-13-11(12)2/h9-10H,3-8H2,1-2H3/q+1.
What are the key properties of 3-heptyl-2-methyl-1,3-thiazol-3-ium?
3-heptyl-2-methyl-1,3-thiazol-3-ium has a molecular weight of 198.35 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-2-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 87997438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).