azanium pentan-3-yl sulfate

C5H15NO4S — CID 141001545

IUPACazanium pentan-3-yl sulfate
SMILESCCC(CC)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C5H12O4S.H3N/c1-3-5(4-2)9-10(6,7)8;/h5H,3-4H2,1-2H3,(H,6,7,8);1H3
InChIKeyYTDQCCBYUPJYRL-UHFFFAOYSA-N
MW185.24 g/mol
LogP1.03
Rot. Bonds4

About azanium pentan-3-yl sulfate

azanium pentan-3-yl sulfate (PubChem CID 141001545) has the molecular formula C5H15NO4S and a molecular weight of 185.24 g/mol. Its IUPAC name is azanium pentan-3-yl sulfate.

Molecular Properties

Compound Nameazanium pentan-3-yl sulfate
PubChem CID141001545
Molecular FormulaC5H15NO4S
Molecular Weight185.24 g/mol
Exact Mass185.07
IUPAC Nameazanium pentan-3-yl sulfate
SMILESCCC(CC)OS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C5H12O4S.H3N/c1-3-5(4-2)9-10(6,7)8;/h5H,3-4H2,1-2H3,(H,6,7,8);1H3
InChIKeyYTDQCCBYUPJYRL-UHFFFAOYSA-N
XLogP1.03
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

sodium 1-[2-(2-decoxyethoxy)ethoxy]butan-2-yl sulfate
CID 101020285
sodium [(4R)-octan-4-yl] sulfate
CID 101368575
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
azanium propan-2-yl sulfate
CID 87164881
sodium nonadecan-5-yl sulfate
CID 175685922
sodium octadecan-5-yl sulfate
CID 172840129
1,1,1,2,2-pentafluoropentan-3-yl sulfate
CID 154047276
pentan-3-yl propyl sulfate
CID 174914441
azanium dodecan-2-yl sulfate
CID 141333110
sodium [(3S)-hept-4-yn-3-yl] sulfate
CID 135075296
azanium (1-hydroxy-6-oxohenicosan-3-yl) sulfate
CID 141281849

Frequently Asked Questions

What is the IUPAC name of azanium pentan-3-yl sulfate?
The IUPAC name of azanium pentan-3-yl sulfate (CID 141001545) is azanium pentan-3-yl sulfate.
What is the SMILES notation for azanium pentan-3-yl sulfate?
The canonical SMILES for azanium pentan-3-yl sulfate is CCC(CC)OS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium pentan-3-yl sulfate?
The InChIKey is YTDQCCBYUPJYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S.H3N/c1-3-5(4-2)9-10(6,7)8;/h5H,3-4H2,1-2H3,(H,6,7,8);1H3.
What are the key properties of azanium pentan-3-yl sulfate?
azanium pentan-3-yl sulfate has a molecular weight of 185.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium pentan-3-yl sulfate is sourced from PubChem (CID 141001545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).