1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium

C13H29NO4S — CID 87200416

IUPAC1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium
SMILESCCCC(OCC)S(=O)(=O)[O-].CC[N+]1(C)CCCC1
InChIInChI=1S/C7H16N.C6H14O4S/c1-3-8(2)6-4-5-7-8;1-3-5-6(10-4-2)11(7,8)9/h3-7H2,1-2H3;6H,3-5H2,1-2H3,(H,7,8,9)/q+1;/p-1
InChIKeyXDHWOBVRZGDODN-UHFFFAOYSA-M
MW295.44 g/mol
LogP1.94
Rot. Bonds6

About 1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium

1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium (PubChem CID 87200416) has the molecular formula C13H29NO4S and a molecular weight of 295.44 g/mol. Its IUPAC name is 1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium
PubChem CID87200416
Molecular FormulaC13H29NO4S
Molecular Weight295.44 g/mol
Exact Mass295.18
IUPAC Name1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium
SMILESCCCC(OCC)S(=O)(=O)[O-].CC[N+]1(C)CCCC1
InChIInChI=1S/C7H16N.C6H14O4S/c1-3-8(2)6-4-5-7-8;1-3-5-6(10-4-2)11(7,8)9/h3-7H2,1-2H3;6H,3-5H2,1-2H3,(H,7,8,9)/q+1;/p-1
InChIKeyXDHWOBVRZGDODN-UHFFFAOYSA-M
XLogP1.94
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium?
The IUPAC name of 1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium (CID 87200416) is 1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium?
The canonical SMILES for 1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium is CCCC(OCC)S(=O)(=O)[O-].CC[N+]1(C)CCCC1.
What is the InChIKey of 1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium?
The InChIKey is XDHWOBVRZGDODN-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16N.C6H14O4S/c1-3-8(2)6-4-5-7-8;1-3-5-6(10-4-2)11(7,8)9/h3-7H2,1-2H3;6H,3-5H2,1-2H3,(H,7,8,9)/q+1;/p-1.
What are the key properties of 1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium?
1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium has a molecular weight of 295.44 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxybutane-1-sulfonate;1-ethyl-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 87200416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).