3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate

C15H31NO5S — CID 20759324

IUPAC3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
SMILESCC(C)(C)C(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H31NO5S/c1-14(2,3)15(4,5)13(17)21-11-10-16(6,7)9-8-12-22(18,19)20/h8-12H2,1-7H3
InChIKeyRTTMFHZZEMOGJL-UHFFFAOYSA-N
MW337.48 g/mol
LogP1.61
Rot. Bonds8

About 3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate (PubChem CID 20759324) has the molecular formula C15H31NO5S and a molecular weight of 337.48 g/mol. Its IUPAC name is 3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
PubChem CID20759324
Molecular FormulaC15H31NO5S
Molecular Weight337.48 g/mol
Exact Mass337.19
IUPAC Name3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate
SMILESCC(C)(C)C(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H31NO5S/c1-14(2,3)15(4,5)13(17)21-11-10-16(6,7)9-8-12-22(18,19)20/h8-12H2,1-7H3
InChIKeyRTTMFHZZEMOGJL-UHFFFAOYSA-N
XLogP1.61
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[dimethyl-[2-[2,2,4,4-tetramethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]oxyethyl]azaniumyl]propane-1-sulfonate
CID 123819619
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123355432
3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123724541
4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(3-sulfopropyl)azanium
CID 59513010
dimethyl-(3-sulfopropyl)-[2-(2,2,4,4-tetramethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azanium
CID 90180350
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
CID 160767943
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
4-[2-(2,2-dimethylpropanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 134252110
2-acetyloxyethyl-dimethyl-(3-sulfopropyl)azanium
CID 58841216
4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
CID 59471098

Frequently Asked Questions

What is the IUPAC name of 3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate (CID 20759324) is 3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate is CC(C)(C)C(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate?
The InChIKey is RTTMFHZZEMOGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO5S/c1-14(2,3)15(4,5)13(17)21-11-10-16(6,7)9-8-12-22(18,19)20/h8-12H2,1-7H3.
What are the key properties of 3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate has a molecular weight of 337.48 g/mol, XLogP of 1.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[2-(2,2,3,3-tetramethylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 20759324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).