2-aminoethanesulfonate;tributyl(methyl)azanium

C15H36N2O3S — CID 127262881

IUPAC2-aminoethanesulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.NCCS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.C2H7NO3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1-2-7(4,5)6/h5-13H2,1-4H3;1-3H2,(H,4,5,6)/q+1;/p-1
InChIKeyRDPOCARERSGEJW-UHFFFAOYSA-M
MW324.53 g/mol
LogP2.32
Rot. Bonds11

About 2-aminoethanesulfonate;tributyl(methyl)azanium

2-aminoethanesulfonate;tributyl(methyl)azanium (PubChem CID 127262881) has the molecular formula C15H36N2O3S and a molecular weight of 324.53 g/mol. Its IUPAC name is 2-aminoethanesulfonate;tributyl(methyl)azanium.

Molecular Properties

Compound Name2-aminoethanesulfonate;tributyl(methyl)azanium
PubChem CID127262881
Molecular FormulaC15H36N2O3S
Molecular Weight324.53 g/mol
Exact Mass324.24
IUPAC Name2-aminoethanesulfonate;tributyl(methyl)azanium
SMILESCCCC[N+](C)(CCCC)CCCC.NCCS(=O)(=O)[O-]
InChIInChI=1S/C13H30N.C2H7NO3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1-2-7(4,5)6/h5-13H2,1-4H3;1-3H2,(H,4,5,6)/q+1;/p-1
InChIKeyRDPOCARERSGEJW-UHFFFAOYSA-M
XLogP2.32
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.53
LogP ≤ 52.32
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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Related Compounds

ethanesulfonate;tributyl(methyl)azanium
CID 127262895
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948
methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
bis(2-aminoethanesulfonate);dioctyltin(2+)
CID 175974039
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
lithium butane-1-sulfonate
CID 23684871
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
aluminum tris(butane-1-sulfonate)
CID 158588198
aluminum;tributyl(methyl)azanium;tetrachloride
CID 173050889

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanesulfonate;tributyl(methyl)azanium?
The IUPAC name of 2-aminoethanesulfonate;tributyl(methyl)azanium (CID 127262881) is 2-aminoethanesulfonate;tributyl(methyl)azanium.
What is the SMILES notation for 2-aminoethanesulfonate;tributyl(methyl)azanium?
The canonical SMILES for 2-aminoethanesulfonate;tributyl(methyl)azanium is CCCC[N+](C)(CCCC)CCCC.NCCS(=O)(=O)[O-].
What is the InChIKey of 2-aminoethanesulfonate;tributyl(methyl)azanium?
The InChIKey is RDPOCARERSGEJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H30N.C2H7NO3S/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;3-1-2-7(4,5)6/h5-13H2,1-4H3;1-3H2,(H,4,5,6)/q+1;/p-1.
What are the key properties of 2-aminoethanesulfonate;tributyl(methyl)azanium?
2-aminoethanesulfonate;tributyl(methyl)azanium has a molecular weight of 324.53 g/mol, XLogP of 2.32, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanesulfonate;tributyl(methyl)azanium is sourced from PubChem (CID 127262881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).