1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate

C16H29NO4S — CID 87200429

IUPAC1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate
SMILESCCCC[n+]1ccccc1.CCCOC(CCC)S(=O)(=O)[O-]
InChIInChI=1S/C9H14N.C7H16O4S/c1-2-3-7-10-8-5-4-6-9-10;1-3-5-7(11-6-4-2)12(8,9)10/h4-6,8-9H,2-3,7H2,1H3;7H,3-6H2,1-2H3,(H,8,9,10)/q+1;/p-1
InChIKeyPPTRRFZJXMVYHN-UHFFFAOYSA-M
MW331.48 g/mol
LogP2.86
Rot. Bonds9

About 1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate

1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate (PubChem CID 87200429) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate.

Molecular Properties

Compound Name1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate
PubChem CID87200429
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Name1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate
SMILESCCCC[n+]1ccccc1.CCCOC(CCC)S(=O)(=O)[O-]
InChIInChI=1S/C9H14N.C7H16O4S/c1-2-3-7-10-8-5-4-6-9-10;1-3-5-7(11-6-4-2)12(8,9)10/h4-6,8-9H,2-3,7H2,1H3;7H,3-6H2,1-2H3,(H,8,9,10)/q+1;/p-1
InChIKeyPPTRRFZJXMVYHN-UHFFFAOYSA-M
XLogP2.86
TPSA70.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-dodecylpyridin-1-ium;methanesulfonate
CID 71381318
bis(1-dodecylpyridin-1-ium);sulfonato sulfate
CID 67854574
1-butylpyridin-1-ium;sulfane
CID 174615974
1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate
CID 87200442
1-butylpyridin-1-ium;cobalt;methanone
CID 174808200
1-butylpyridin-1-ium;chloroaluminum(2+)
CID 68542830
1-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
1-butylpyridin-1-ium;trifluoromethanesulfonamide
CID 67352903
butyl 2-pyridin-1-ium-1-ylethyl sulfate
CID 87464258
1-butylpyridin-1-ium;tetrachloroindiganuide
CID 16689404
1-butylpyridin-1-ium;tetrachloroiron(1-)
CID 11573533
1-dodecylpyridin-1-ium
CID 7718

Frequently Asked Questions

What is the IUPAC name of 1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate?
The IUPAC name of 1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate (CID 87200429) is 1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate.
What is the SMILES notation for 1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate?
The canonical SMILES for 1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate is CCCC[n+]1ccccc1.CCCOC(CCC)S(=O)(=O)[O-].
What is the InChIKey of 1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate?
The InChIKey is PPTRRFZJXMVYHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.C7H16O4S/c1-2-3-7-10-8-5-4-6-9-10;1-3-5-7(11-6-4-2)12(8,9)10/h4-6,8-9H,2-3,7H2,1H3;7H,3-6H2,1-2H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate?
1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate has a molecular weight of 331.48 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate is sourced from PubChem (CID 87200429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).