ethyl(propyl)azanium;methyl sulfate

C6H17NO4S — CID 139650778

IUPACethyl(propyl)azanium;methyl sulfate
SMILESCCC[NH2+]CC.COS(=O)(=O)[O-]
InChIInChI=1S/C5H13N.CH4O4S/c1-3-5-6-4-2;1-5-6(2,3)4/h6H,3-5H2,1-2H3;1H3,(H,2,3,4)
InChIKeyVRXANQQFVFAGOM-UHFFFAOYSA-N
MW199.27 g/mol
LogP-0.93
Rot. Bonds4

About ethyl(propyl)azanium;methyl sulfate

ethyl(propyl)azanium;methyl sulfate (PubChem CID 139650778) has the molecular formula C6H17NO4S and a molecular weight of 199.27 g/mol. Its IUPAC name is ethyl(propyl)azanium;methyl sulfate.

Molecular Properties

Compound Nameethyl(propyl)azanium;methyl sulfate
PubChem CID139650778
Molecular FormulaC6H17NO4S
Molecular Weight199.27 g/mol
Exact Mass199.09
IUPAC Nameethyl(propyl)azanium;methyl sulfate
SMILESCCC[NH2+]CC.COS(=O)(=O)[O-]
InChIInChI=1S/C5H13N.CH4O4S/c1-3-5-6-4-2;1-5-6(2,3)4/h6H,3-5H2,1-2H3;1H3,(H,2,3,4)
InChIKeyVRXANQQFVFAGOM-UHFFFAOYSA-N
XLogP-0.93
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl(propyl)azanium;methyl sulfate?
The IUPAC name of ethyl(propyl)azanium;methyl sulfate (CID 139650778) is ethyl(propyl)azanium;methyl sulfate.
What is the SMILES notation for ethyl(propyl)azanium;methyl sulfate?
The canonical SMILES for ethyl(propyl)azanium;methyl sulfate is CCC[NH2+]CC.COS(=O)(=O)[O-].
What is the InChIKey of ethyl(propyl)azanium;methyl sulfate?
The InChIKey is VRXANQQFVFAGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.CH4O4S/c1-3-5-6-4-2;1-5-6(2,3)4/h6H,3-5H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of ethyl(propyl)azanium;methyl sulfate?
ethyl(propyl)azanium;methyl sulfate has a molecular weight of 199.27 g/mol, XLogP of -0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(propyl)azanium;methyl sulfate is sourced from PubChem (CID 139650778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).