1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate

C14H31NO4S — CID 87200427

IUPAC1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate
SMILESCCCOCCCCS(=O)(=O)[O-].CC[N+]1(C)CCCC1
InChIInChI=1S/C7H16N.C7H16O4S/c1-3-8(2)6-4-5-7-8;1-2-5-11-6-3-4-7-12(8,9)10/h3-7H2,1-2H3;2-7H2,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNLVPCIKIWCNBGX-UHFFFAOYSA-M
MW309.47 g/mol
LogP1.99
Rot. Bonds8

About 1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate

1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate (PubChem CID 87200427) has the molecular formula C14H31NO4S and a molecular weight of 309.47 g/mol. Its IUPAC name is 1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate.

Molecular Properties

Compound Name1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate
PubChem CID87200427
Molecular FormulaC14H31NO4S
Molecular Weight309.47 g/mol
Exact Mass309.20
IUPAC Name1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate
SMILESCCCOCCCCS(=O)(=O)[O-].CC[N+]1(C)CCCC1
InChIInChI=1S/C7H16N.C7H16O4S/c1-3-8(2)6-4-5-7-8;1-2-5-11-6-3-4-7-12(8,9)10/h3-7H2,1-2H3;2-7H2,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNLVPCIKIWCNBGX-UHFFFAOYSA-M
XLogP1.99
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate?
The IUPAC name of 1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate (CID 87200427) is 1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate.
What is the SMILES notation for 1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate?
The canonical SMILES for 1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate is CCCOCCCCS(=O)(=O)[O-].CC[N+]1(C)CCCC1.
What is the InChIKey of 1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate?
The InChIKey is NLVPCIKIWCNBGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16N.C7H16O4S/c1-3-8(2)6-4-5-7-8;1-2-5-11-6-3-4-7-12(8,9)10/h3-7H2,1-2H3;2-7H2,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate?
1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate has a molecular weight of 309.47 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylpyrrolidin-1-ium;4-propoxybutane-1-sulfonate is sourced from PubChem (CID 87200427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).