3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate

C15H33NO4S — CID 58463213

IUPAC3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCOC(C)(C)C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H33NO4S/c1-6-7-8-9-12-20-15(2,3)14-16(4,5)11-10-13-21(17,18)19/h6-14H2,1-5H3
InChIKeyMYJMTIRZFOETHT-UHFFFAOYSA-N
MW323.50 g/mol
LogP2.37
Rot. Bonds12

About 3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate

3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 58463213) has the molecular formula C15H33NO4S and a molecular weight of 323.50 g/mol. Its IUPAC name is 3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate
PubChem CID58463213
Molecular FormulaC15H33NO4S
Molecular Weight323.50 g/mol
Exact Mass323.21
IUPAC Name3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCOC(C)(C)C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C15H33NO4S/c1-6-7-8-9-12-20-15(2,3)14-16(4,5)11-10-13-21(17,18)19/h6-14H2,1-5H3
InChIKeyMYJMTIRZFOETHT-UHFFFAOYSA-N
XLogP2.37
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate
CID 58463216
3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate
CID 53477172
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate
CID 140791298
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
3-[2-(2-ethyl-2,4,4-trimethyl-5-octadecoxy-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123724541
3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
CID 177466237
[dodecyl(dimethyl)azaniumyl]methanesulfonate
CID 44554182
[hexadecyl(dimethyl)azaniumyl]methanesulfonate
CID 172765002

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate (CID 58463213) is 3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate is CCCCCCOC(C)(C)C[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is MYJMTIRZFOETHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO4S/c1-6-7-8-9-12-20-15(2,3)14-16(4,5)11-10-13-21(17,18)19/h6-14H2,1-5H3.
What are the key properties of 3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate?
3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 323.50 g/mol, XLogP of 2.37, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 58463213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).