triethyl(3-sulfopropyl)azanium

C9H22NO3S+ — CID 3097581

IUPACtriethyl(3-sulfopropyl)azanium
SMILESCC[N+](CC)(CC)CCCS(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-4-10(5-2,6-3)8-7-9-14(11,12)13/h4-9H2,1-3H3/p+1
InChIKeyXNZWVIWQVCUACU-UHFFFAOYSA-O
MW224.35 g/mol
LogP1.14
Rot. Bonds7

About triethyl(3-sulfopropyl)azanium

triethyl(3-sulfopropyl)azanium (PubChem CID 3097581) has the molecular formula C9H22NO3S+ and a molecular weight of 224.35 g/mol. Its IUPAC name is triethyl(3-sulfopropyl)azanium.

Molecular Properties

Compound Nametriethyl(3-sulfopropyl)azanium
PubChem CID3097581
Molecular FormulaC9H22NO3S+
Molecular Weight224.35 g/mol
Exact Mass224.13
IUPAC Nametriethyl(3-sulfopropyl)azanium
SMILESCC[N+](CC)(CC)CCCS(=O)(=O)O
InChIInChI=1S/C9H21NO3S/c1-4-10(5-2,6-3)8-7-9-14(11,12)13/h4-9H2,1-3H3/p+1
InChIKeyXNZWVIWQVCUACU-UHFFFAOYSA-O
XLogP1.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.14
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?
The IUPAC name of triethyl(3-sulfopropyl)azanium (CID 3097581) is triethyl(3-sulfopropyl)azanium.
What is the SMILES notation for triethyl(3-sulfopropyl)azanium?
The canonical SMILES for triethyl(3-sulfopropyl)azanium is CC[N+](CC)(CC)CCCS(=O)(=O)O.
What is the InChIKey of triethyl(3-sulfopropyl)azanium?
The InChIKey is XNZWVIWQVCUACU-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H21NO3S/c1-4-10(5-2,6-3)8-7-9-14(11,12)13/h4-9H2,1-3H3/p+1.
What are the key properties of triethyl(3-sulfopropyl)azanium?
triethyl(3-sulfopropyl)azanium has a molecular weight of 224.35 g/mol, XLogP of 1.14, 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 is sourced from PubChem (CID 3097581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).