trimethyl(1-sulfoethyl)azanium

C5H14NO3S+ — CID 18321780

IUPACtrimethyl(1-sulfoethyl)azanium
SMILESCC([N+](C)(C)C)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-5(6(2,3)4)10(7,8)9/h5H,1-4H3/p+1
InChIKeyPXTQEWHOEYEMJB-UHFFFAOYSA-O
MW168.24 g/mol
LogP-0.07
Rot. Bonds2

About trimethyl(1-sulfoethyl)azanium

trimethyl(1-sulfoethyl)azanium (PubChem CID 18321780) has the molecular formula C5H14NO3S+ and a molecular weight of 168.24 g/mol. Its IUPAC name is trimethyl(1-sulfoethyl)azanium.

Molecular Properties

Compound Nametrimethyl(1-sulfoethyl)azanium
PubChem CID18321780
Molecular FormulaC5H14NO3S+
Molecular Weight168.24 g/mol
Exact Mass168.07
IUPAC Nametrimethyl(1-sulfoethyl)azanium
SMILESCC([N+](C)(C)C)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-5(6(2,3)4)10(7,8)9/h5H,1-4H3/p+1
InChIKeyPXTQEWHOEYEMJB-UHFFFAOYSA-O
XLogP-0.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.07
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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Related Compounds

sulfuric acid;tetramethylphosphanium
CID 87132357
sodium propane-2-sulfonic acid
CID 23363435
2-deuteriopropane-2-sulfonic acid
CID 172728862
CID 87129852
CID 87129852
(1R)-1-[[(1R)-1-sulfoethyl]-[(1S)-1-sulfoethyl]amino]ethanesulfonic acid
CID 92855665
sodium;hydride;1-hydroxyethanesulfonic acid;hydrochloride
CID 173117052
azane;propan-2-ol;sulfuric acid
CID 174667034
1,1,1-trihydroxypropane-2-sulfonic acid
CID 175179701
(2S,3R)-3-aminobutane-2-sulfonic acid
CID 123572619
(2R)-butane-2-sulfonic acid
CID 46398806
1-pyrrolidin-1-ylethanesulfonic acid
CID 91982931
1-(ethenylamino)ethanesulfonic acid
CID 18358426

Frequently Asked Questions

What is the IUPAC name of trimethyl(1-sulfoethyl)azanium?
The IUPAC name of trimethyl(1-sulfoethyl)azanium (CID 18321780) is trimethyl(1-sulfoethyl)azanium.
What is the SMILES notation for trimethyl(1-sulfoethyl)azanium?
The canonical SMILES for trimethyl(1-sulfoethyl)azanium is CC([N+](C)(C)C)S(=O)(=O)O.
What is the InChIKey of trimethyl(1-sulfoethyl)azanium?
The InChIKey is PXTQEWHOEYEMJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H13NO3S/c1-5(6(2,3)4)10(7,8)9/h5H,1-4H3/p+1.
What are the key properties of trimethyl(1-sulfoethyl)azanium?
trimethyl(1-sulfoethyl)azanium has a molecular weight of 168.24 g/mol, XLogP of -0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(1-sulfoethyl)azanium is sourced from PubChem (CID 18321780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).