di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide

C12H28BrNO2S — CID 87315527

IUPACdi(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide
SMILESCCC[N+](CCCS)(OC(C)C)OC(C)C.[Br-]
InChIInChI=1S/C12H27NO2S.BrH/c1-6-8-13(9-7-10-16,14-11(2)3)15-12(4)5;/h11-12H,6-10H2,1-5H3;1H
InChIKeyICGPZVTWAOCXSH-UHFFFAOYSA-N
MW330.33 g/mol
LogP0.22
Rot. Bonds9

About di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide

di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide (PubChem CID 87315527) has the molecular formula C12H28BrNO2S and a molecular weight of 330.33 g/mol. Its IUPAC name is di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide.

Molecular Properties

Compound Namedi(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide
PubChem CID87315527
Molecular FormulaC12H28BrNO2S
Molecular Weight330.33 g/mol
Exact Mass329.10
IUPAC Namedi(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide
SMILESCCC[N+](CCCS)(OC(C)C)OC(C)C.[Br-]
InChIInChI=1S/C12H27NO2S.BrH/c1-6-8-13(9-7-10-16,14-11(2)3)15-12(4)5;/h11-12H,6-10H2,1-5H3;1H
InChIKeyICGPZVTWAOCXSH-UHFFFAOYSA-N
XLogP0.22
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide?
The IUPAC name of di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide (CID 87315527) is di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide.
What is the SMILES notation for di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide?
The canonical SMILES for di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide is CCC[N+](CCCS)(OC(C)C)OC(C)C.[Br-].
What is the InChIKey of di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide?
The InChIKey is ICGPZVTWAOCXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2S.BrH/c1-6-8-13(9-7-10-16,14-11(2)3)15-12(4)5;/h11-12H,6-10H2,1-5H3;1H.
What are the key properties of di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide?
di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide has a molecular weight of 330.33 g/mol, XLogP of 0.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yloxy)-propyl-(3-sulfanylpropyl)azanium bromide is sourced from PubChem (CID 87315527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).