3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate

C11H26N2O3S — CID 176817052

IUPAC3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCC(C)(C)NCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H26N2O3S/c1-11(2,3)12-7-9-13(4,5)8-6-10-17(14,15)16/h12H,6-10H2,1-5H3
InChIKeyAZPKYKWLAFIHQY-UHFFFAOYSA-N
MW266.41 g/mol
LogP0.39
Rot. Bonds7

About 3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate

3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 176817052) has the molecular formula C11H26N2O3S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID176817052
Molecular FormulaC11H26N2O3S
Molecular Weight266.41 g/mol
Exact Mass266.17
IUPAC Name3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCC(C)(C)NCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H26N2O3S/c1-11(2,3)12-7-9-13(4,5)8-6-10-17(14,15)16/h12H,6-10H2,1-5H3
InChIKeyAZPKYKWLAFIHQY-UHFFFAOYSA-N
XLogP0.39
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 50.39
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

[(bmmp-TASN)]
CID 139130219
1,4-Dimethylpiperazinium butyl sulfonate
CID 155817884
N-[1-(3-fluoropropylamino)-2-methylpropan-2-yl]methanesulfonamide
CID 81106340
3-fluoro-N-[2-(propylamino)ethyl]propane-1-sulfonamide
CID 120716044
1-(3-Fluoropropanesulfonyl)-2,2-dimethylpiperazine
CID 166434801
1-Butanesulfonic acid, 4-[(1,1-dimethylethyl)amino]-
CID 11264273
4-(Tert-butylamino)-2-butanesulfonic acid
CID 11310321
1-Propanesulfonic acid, 3-[(1,1-dimethylpropyl)amino]-
CID 11447140
Propane-1-sulfonate;tripropylazanium
CID 19774866
2-[[2-(Chloroamino)-2-methylpropyl]-dimethylazaniumyl]ethanesulfonate
CID 46198512
[2-(Chloroamino)-2-methylpropyl]-dimethyl-(2-sulfoethyl)azanium
CID 46198513
2-[[3-(Chloroamino)-3-methylbutyl]sulfonylamino]ethyl-trimethylazanium
CID 46200077

Frequently Asked Questions

What is the IUPAC name of 3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate (CID 176817052) is 3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate is CC(C)(C)NCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is AZPKYKWLAFIHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2O3S/c1-11(2,3)12-7-9-13(4,5)8-6-10-17(14,15)16/h12H,6-10H2,1-5H3.
What are the key properties of 3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate?
3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 266.41 g/mol, XLogP of 0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(tert-butylamino)ethyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 176817052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).