4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate

C11H25NO4S — CID 140791298

IUPAC4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate
SMILESCCCCCO[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C11H25NO4S/c1-4-5-7-10-16-12(2,3)9-6-8-11-17(13,14)15/h4-11H2,1-3H3
InChIKeyFRIPUMVYORRRQA-UHFFFAOYSA-N
MW267.39 g/mol
LogP1.51
Rot. Bonds10

About 4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate

4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate (PubChem CID 140791298) has the molecular formula C11H25NO4S and a molecular weight of 267.39 g/mol. Its IUPAC name is 4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate
PubChem CID140791298
Molecular FormulaC11H25NO4S
Molecular Weight267.39 g/mol
Exact Mass267.15
IUPAC Name4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate
SMILESCCCCCO[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C11H25NO4S/c1-4-5-7-10-16-12(2,3)9-6-8-11-17(13,14)15/h4-11H2,1-3H3
InChIKeyFRIPUMVYORRRQA-UHFFFAOYSA-N
XLogP1.51
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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

4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
CID 175685446
dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
CID 175685839
4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium
CID 175684839
lithium hexane-1-sulfonate
CID 87141758
CID 21277428
CID 21277428
cesium hexane-1-sulfonate
CID 141317548
silver pentadecane-1-sulfonate
CID 102573896
silver decane-1-sulfonate
CID 18615614
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide
CID 175685150

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate (CID 140791298) is 4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate is CCCCCO[N+](C)(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate?
The InChIKey is FRIPUMVYORRRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO4S/c1-4-5-7-10-16-12(2,3)9-6-8-11-17(13,14)15/h4-11H2,1-3H3.
What are the key properties of 4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate?
4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate has a molecular weight of 267.39 g/mol, XLogP of 1.51, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(pentoxy)azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 140791298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).