4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate

C11H25NO5S — CID 123746564

IUPAC4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate
SMILESCOCC(C[N+](C)(C)CCCCS(=O)(=O)[O-])OC
InChIInChI=1S/C11H25NO5S/c1-12(2,9-11(17-4)10-16-3)7-5-6-8-18(13,14)15/h11H,5-10H2,1-4H3
InChIKeyQSEHAXUVZQOUAY-UHFFFAOYSA-N
MW283.39 g/mol
LogP0.05
Rot. Bonds10

About 4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate

4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate (PubChem CID 123746564) has the molecular formula C11H25NO5S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate
PubChem CID123746564
Molecular FormulaC11H25NO5S
Molecular Weight283.39 g/mol
Exact Mass283.15
IUPAC Name4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate
SMILESCOCC(C[N+](C)(C)CCCCS(=O)(=O)[O-])OC
InChIInChI=1S/C11H25NO5S/c1-12(2,9-11(17-4)10-16-3)7-5-6-8-18(13,14)15/h11H,5-10H2,1-4H3
InChIKeyQSEHAXUVZQOUAY-UHFFFAOYSA-N
XLogP0.05
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate (CID 123746564) is 4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate is COCC(C[N+](C)(C)CCCCS(=O)(=O)[O-])OC.
What is the InChIKey of 4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate?
The InChIKey is QSEHAXUVZQOUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO5S/c1-12(2,9-11(17-4)10-16-3)7-5-6-8-18(13,14)15/h11H,5-10H2,1-4H3.
What are the key properties of 4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate?
4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate has a molecular weight of 283.39 g/mol, XLogP of 0.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dimethoxypropyl(dimethyl)azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 123746564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).