methanesulfonate;triethyl(prop-2-ynyl)azanium

C10H21NO3S — CID 86653374

IUPACmethanesulfonate;triethyl(prop-2-ynyl)azanium
SMILESC#CC[N+](CC)(CC)CC.CS(=O)(=O)[O-]
InChIInChI=1S/C9H18N.CH4O3S/c1-5-9-10(6-2,7-3)8-4;1-5(2,3)4/h1H,6-9H2,2-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLOQBOZIWWWIJCK-UHFFFAOYSA-M
MW235.35 g/mol
LogP0.66
Rot. Bonds4

About methanesulfonate;triethyl(prop-2-ynyl)azanium

methanesulfonate;triethyl(prop-2-ynyl)azanium (PubChem CID 86653374) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is methanesulfonate;triethyl(prop-2-ynyl)azanium.

Molecular Properties

Compound Namemethanesulfonate;triethyl(prop-2-ynyl)azanium
PubChem CID86653374
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Namemethanesulfonate;triethyl(prop-2-ynyl)azanium
SMILESC#CC[N+](CC)(CC)CC.CS(=O)(=O)[O-]
InChIInChI=1S/C9H18N.CH4O3S/c1-5-9-10(6-2,7-3)8-4;1-5(2,3)4/h1H,6-9H2,2-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyLOQBOZIWWWIJCK-UHFFFAOYSA-M
XLogP0.66
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;triethyl(prop-2-ynyl)azanium?
The IUPAC name of methanesulfonate;triethyl(prop-2-ynyl)azanium (CID 86653374) is methanesulfonate;triethyl(prop-2-ynyl)azanium.
What is the SMILES notation for methanesulfonate;triethyl(prop-2-ynyl)azanium?
The canonical SMILES for methanesulfonate;triethyl(prop-2-ynyl)azanium is C#CC[N+](CC)(CC)CC.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;triethyl(prop-2-ynyl)azanium?
The InChIKey is LOQBOZIWWWIJCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18N.CH4O3S/c1-5-9-10(6-2,7-3)8-4;1-5(2,3)4/h1H,6-9H2,2-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of methanesulfonate;triethyl(prop-2-ynyl)azanium?
methanesulfonate;triethyl(prop-2-ynyl)azanium has a molecular weight of 235.35 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;triethyl(prop-2-ynyl)azanium is sourced from PubChem (CID 86653374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).