1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate

C16H35NO4S — CID 87200442

IUPAC1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate
SMILESCCCC[N+]1(C)CCCC1.CCCOC(CCC)S(=O)(=O)[O-]
InChIInChI=1S/C9H20N.C7H16O4S/c1-3-4-7-10(2)8-5-6-9-10;1-3-5-7(11-6-4-2)12(8,9)10/h3-9H2,1-2H3;7H,3-6H2,1-2H3,(H,8,9,10)/q+1;/p-1
InChIKeyKVIXHRSXGWMNRI-UHFFFAOYSA-M
MW337.53 g/mol
LogP3.11
Rot. Bonds9

About 1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate

1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate (PubChem CID 87200442) has the molecular formula C16H35NO4S and a molecular weight of 337.53 g/mol. Its IUPAC name is 1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate.

Molecular Properties

Compound Name1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate
PubChem CID87200442
Molecular FormulaC16H35NO4S
Molecular Weight337.53 g/mol
Exact Mass337.23
IUPAC Name1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate
SMILESCCCC[N+]1(C)CCCC1.CCCOC(CCC)S(=O)(=O)[O-]
InChIInChI=1S/C9H20N.C7H16O4S/c1-3-4-7-10(2)8-5-6-9-10;1-3-5-7(11-6-4-2)12(8,9)10/h3-9H2,1-2H3;7H,3-6H2,1-2H3,(H,8,9,10)/q+1;/p-1
InChIKeyKVIXHRSXGWMNRI-UHFFFAOYSA-M
XLogP3.11
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(1-butyl-1-methylpyrrolidin-1-ium);hydrogen sulfate
CID 140689442
1-heptyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 171569555
1-hexyl-1-methylpyrrolidin-1-ium;methanesulfonate
CID 86213059
1-butylpyridin-1-ium;1-propoxybutane-1-sulfonate
CID 87200429
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-butyl-1-methylpyrrolidin-1-ium;prop-2-ene-1-sulfonate
CID 88537227
1-decyl-1-methylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615535
1-butyl-1-methylpyrrolidin-1-ium;diethyl phosphate
CID 89482927
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
CID 175985522
CID 175985522
1-heptyl-1-methylpyrrolidin-1-ium acetate
CID 171569618
2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
CID 10716972

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate?
The IUPAC name of 1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate (CID 87200442) is 1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate.
What is the SMILES notation for 1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate?
The canonical SMILES for 1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate is CCCC[N+]1(C)CCCC1.CCCOC(CCC)S(=O)(=O)[O-].
What is the InChIKey of 1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate?
The InChIKey is KVIXHRSXGWMNRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20N.C7H16O4S/c1-3-4-7-10(2)8-5-6-9-10;1-3-5-7(11-6-4-2)12(8,9)10/h3-9H2,1-2H3;7H,3-6H2,1-2H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate?
1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate has a molecular weight of 337.53 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylpyrrolidin-1-ium;1-propoxybutane-1-sulfonate is sourced from PubChem (CID 87200442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).