[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide

C15H24BrN3O3S — CID 12005586

IUPAC[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide
SMILESCCCCCCC1CC(C)(C(=O)C[NH2+]c2nncs2)OC1=O.[Br-]
InChIInChI=1S/C15H23N3O3S.BrH/c1-3-4-5-6-7-11-8-15(2,21-13(11)20)12(19)9-16-14-18-17-10-22-14;/h10-11H,3-9H2,1-2H3,(H,16,18);1H
InChIKeyTYIDDGRIJUMSPE-UHFFFAOYSA-N
MW406.35 g/mol
LogP-1.40
Rot. Bonds9

About [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide

[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide (PubChem CID 12005586) has the molecular formula C15H24BrN3O3S and a molecular weight of 406.35 g/mol. Its IUPAC name is [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide.

Molecular Properties

Compound Name[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide
PubChem CID12005586
Molecular FormulaC15H24BrN3O3S
Molecular Weight406.35 g/mol
Exact Mass405.07
IUPAC Name[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide
SMILESCCCCCCC1CC(C)(C(=O)C[NH2+]c2nncs2)OC1=O.[Br-]
InChIInChI=1S/C15H23N3O3S.BrH/c1-3-4-5-6-7-11-8-15(2,21-13(11)20)12(19)9-16-14-18-17-10-22-14;/h10-11H,3-9H2,1-2H3,(H,16,18);1H
InChIKeyTYIDDGRIJUMSPE-UHFFFAOYSA-N
XLogP-1.40
TPSA85.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide?
The IUPAC name of [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide (CID 12005586) is [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide.
What is the SMILES notation for [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide?
The canonical SMILES for [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide is CCCCCCC1CC(C)(C(=O)C[NH2+]c2nncs2)OC1=O.[Br-].
What is the InChIKey of [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide?
The InChIKey is TYIDDGRIJUMSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.BrH/c1-3-4-5-6-7-11-8-15(2,21-13(11)20)12(19)9-16-14-18-17-10-22-14;/h10-11H,3-9H2,1-2H3,(H,16,18);1H.
What are the key properties of [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide?
[2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide has a molecular weight of 406.35 g/mol, XLogP of -1.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hexyl-2-methyl-5-oxooxolan-2-yl)-2-oxoethyl]-(1,3,4-thiadiazol-2-yl)azanium bromide is sourced from PubChem (CID 12005586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).