2-aminoethanesulfonate;tetrabutylazanium

C18H42N2O3S — CID 18413528

IUPAC2-aminoethanesulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NCCS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C2H7NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-7(4,5)6/h5-16H2,1-4H3;1-3H2,(H,4,5,6)/q+1;/p-1
InChIKeyYWLHQBNWPCKZSB-UHFFFAOYSA-M
MW366.61 g/mol
LogP3.49
Rot. Bonds14

About 2-aminoethanesulfonate;tetrabutylazanium

2-aminoethanesulfonate;tetrabutylazanium (PubChem CID 18413528) has the molecular formula C18H42N2O3S and a molecular weight of 366.61 g/mol. Its IUPAC name is 2-aminoethanesulfonate;tetrabutylazanium.

Molecular Properties

Compound Name2-aminoethanesulfonate;tetrabutylazanium
PubChem CID18413528
Molecular FormulaC18H42N2O3S
Molecular Weight366.61 g/mol
Exact Mass366.29
IUPAC Name2-aminoethanesulfonate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NCCS(=O)(=O)[O-]
InChIInChI=1S/C16H36N.C2H7NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-7(4,5)6/h5-16H2,1-4H3;1-3H2,(H,4,5,6)/q+1;/p-1
InChIKeyYWLHQBNWPCKZSB-UHFFFAOYSA-M
XLogP3.49
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.61
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-aminoethanesulfonate;tetrabutylazanium?
The IUPAC name of 2-aminoethanesulfonate;tetrabutylazanium (CID 18413528) is 2-aminoethanesulfonate;tetrabutylazanium.
What is the SMILES notation for 2-aminoethanesulfonate;tetrabutylazanium?
The canonical SMILES for 2-aminoethanesulfonate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.NCCS(=O)(=O)[O-].
What is the InChIKey of 2-aminoethanesulfonate;tetrabutylazanium?
The InChIKey is YWLHQBNWPCKZSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C2H7NO3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-7(4,5)6/h5-16H2,1-4H3;1-3H2,(H,4,5,6)/q+1;/p-1.
What are the key properties of 2-aminoethanesulfonate;tetrabutylazanium?
2-aminoethanesulfonate;tetrabutylazanium has a molecular weight of 366.61 g/mol, XLogP of 3.49, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonate;tetrabutylazanium is sourced from PubChem (CID 18413528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).