3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde

C12H22NOS+ — CID 90979411

IUPAC3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde
SMILESCCCCCCC[N+]1=C(C=O)SCC1C
InChIInChI=1S/C12H22NOS/c1-3-4-5-6-7-8-13-11(2)10-15-12(13)9-14/h9,11H,3-8,10H2,1-2H3/q+1
InChIKeyUONXYBGJHXJZLW-UHFFFAOYSA-N
MW228.38 g/mol
LogP2.70
Rot. Bonds7

About 3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde

3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde (PubChem CID 90979411) has the molecular formula C12H22NOS+ and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde.

Molecular Properties

Compound Name3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde
PubChem CID90979411
Molecular FormulaC12H22NOS+
Molecular Weight228.38 g/mol
Exact Mass228.14
IUPAC Name3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde
SMILESCCCCCCC[N+]1=C(C=O)SCC1C
InChIInChI=1S/C12H22NOS/c1-3-4-5-6-7-8-13-11(2)10-15-12(13)9-14/h9,11H,3-8,10H2,1-2H3/q+1
InChIKeyUONXYBGJHXJZLW-UHFFFAOYSA-N
XLogP2.70
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde?
The IUPAC name of 3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde (CID 90979411) is 3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde.
What is the SMILES notation for 3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde?
The canonical SMILES for 3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde is CCCCCCC[N+]1=C(C=O)SCC1C.
What is the InChIKey of 3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde?
The InChIKey is UONXYBGJHXJZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NOS/c1-3-4-5-6-7-8-13-11(2)10-15-12(13)9-14/h9,11H,3-8,10H2,1-2H3/q+1.
What are the key properties of 3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde?
3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde has a molecular weight of 228.38 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-methyl-4,5-dihydro-1,3-thiazol-3-ium-2-carbaldehyde is sourced from PubChem (CID 90979411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).