triethyl(3-sulfopropyl)azanium chloride

C9H22ClNO3S — CID 167413336

IUPACtriethyl(3-sulfopropyl)azanium chloride
SMILESCC[N+](CC)(CC)CCCS(=O)(=O)O.[Cl-]
InChIInChI=1S/C9H21NO3S.ClH/c1-4-10(5-2,6-3)8-7-9-14(11,12)13;/h4-9H2,1-3H3;1H
InChIKeyVANPGYXDGYYWEC-UHFFFAOYSA-N
MW259.80 g/mol
LogP-1.86
Rot. Bonds7

About triethyl(3-sulfopropyl)azanium chloride

triethyl(3-sulfopropyl)azanium chloride (PubChem CID 167413336) has the molecular formula C9H22ClNO3S and a molecular weight of 259.80 g/mol. Its IUPAC name is triethyl(3-sulfopropyl)azanium chloride.

Molecular Properties

Compound Nametriethyl(3-sulfopropyl)azanium chloride
PubChem CID167413336
Molecular FormulaC9H22ClNO3S
Molecular Weight259.80 g/mol
Exact Mass259.10
IUPAC Nametriethyl(3-sulfopropyl)azanium chloride
SMILESCC[N+](CC)(CC)CCCS(=O)(=O)O.[Cl-]
InChIInChI=1S/C9H21NO3S.ClH/c1-4-10(5-2,6-3)8-7-9-14(11,12)13;/h4-9H2,1-3H3;1H
InChIKeyVANPGYXDGYYWEC-UHFFFAOYSA-N
XLogP-1.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 5-1.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl(3-sulfopropyl)azanium chloride?
The IUPAC name of triethyl(3-sulfopropyl)azanium chloride (CID 167413336) is triethyl(3-sulfopropyl)azanium chloride.
What is the SMILES notation for triethyl(3-sulfopropyl)azanium chloride?
The canonical SMILES for triethyl(3-sulfopropyl)azanium chloride is CC[N+](CC)(CC)CCCS(=O)(=O)O.[Cl-].
What is the InChIKey of triethyl(3-sulfopropyl)azanium chloride?
The InChIKey is VANPGYXDGYYWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3S.ClH/c1-4-10(5-2,6-3)8-7-9-14(11,12)13;/h4-9H2,1-3H3;1H.
What are the key properties of triethyl(3-sulfopropyl)azanium chloride?
triethyl(3-sulfopropyl)azanium chloride has a molecular weight of 259.80 g/mol, XLogP of -1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl(3-sulfopropyl)azanium chloride is sourced from PubChem (CID 167413336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).