3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate

C11H25NO3S — CID 12013370

IUPAC3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H25NO3S/c1-4-5-6-7-9-12(2,3)10-8-11-16(13,14)15/h4-11H2,1-3H3
InChIKeyQLGOKZSZRZVFQB-UHFFFAOYSA-N
MW251.39 g/mol
LogP1.58
Rot. Bonds9

About 3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate

3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate (PubChem CID 12013370) has the molecular formula C11H25NO3S and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate
PubChem CID12013370
Molecular FormulaC11H25NO3S
Molecular Weight251.39 g/mol
Exact Mass251.16
IUPAC Name3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate
SMILESCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C11H25NO3S/c1-4-5-6-7-9-12(2,3)10-8-11-16(13,14)15/h4-11H2,1-3H3
InChIKeyQLGOKZSZRZVFQB-UHFFFAOYSA-N
XLogP1.58
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate (CID 12013370) is 3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate is CCCCCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate?
The InChIKey is QLGOKZSZRZVFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO3S/c1-4-5-6-7-9-12(2,3)10-8-11-16(13,14)15/h4-11H2,1-3H3.
What are the key properties of 3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate?
3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate has a molecular weight of 251.39 g/mol, XLogP of 1.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hexyl(dimethyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 12013370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).