butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate

C19H33NO6S — CID 87431787

IUPACbutyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C11H16NO2.C8H18O4S/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10;1-2-3-4-5-6-7-8-12-13(9,10)11/h5-7,9H,3-4,8H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeySAMKJOWUKJTJHO-UHFFFAOYSA-M
MW403.54 g/mol
LogP3.29
Rot. Bonds12

About butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate

butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate (PubChem CID 87431787) has the molecular formula C19H33NO6S and a molecular weight of 403.54 g/mol. Its IUPAC name is butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate.

Molecular Properties

Compound Namebutyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
PubChem CID87431787
Molecular FormulaC19H33NO6S
Molecular Weight403.54 g/mol
Exact Mass403.20
IUPAC Namebutyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
SMILESCCCCCCCCOS(=O)(=O)[O-].CCCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C11H16NO2.C8H18O4S/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10;1-2-3-4-5-6-7-8-12-13(9,10)11/h5-7,9H,3-4,8H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1
InChIKeySAMKJOWUKJTJHO-UHFFFAOYSA-M
XLogP3.29
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentadecyl 1-oxidopyridin-1-ium-3-carboxylate
CID 54279257
didecyl 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 13473433
trisodium;dodecyl sulfate;benzoate
CID 172740114
butyl benzoate;hexyl benzoate
CID 22163024
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
hexyl benzoate
CID 23235
butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
CID 173451305
CID 172820816
CID 172820816
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
CID 162308343
CID 162308343
heptadecyl 3-fluorobenzoate
CID 588123

Frequently Asked Questions

What is the IUPAC name of butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate?
The IUPAC name of butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate (CID 87431787) is butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate.
What is the SMILES notation for butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate?
The canonical SMILES for butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate is CCCCCCCCOS(=O)(=O)[O-].CCCCOC(=O)c1ccc[n+](C)c1.
What is the InChIKey of butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate?
The InChIKey is SAMKJOWUKJTJHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16NO2.C8H18O4S/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10;1-2-3-4-5-6-7-8-12-13(9,10)11/h5-7,9H,3-4,8H2,1-2H3;2-8H2,1H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate?
butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate has a molecular weight of 403.54 g/mol, XLogP of 3.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate is sourced from PubChem (CID 87431787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).