3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate

C10H19NO3S — CID 171615973

IUPAC3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate
SMILESCCC[NH+]1C=CC(CC)=C1.CS(=O)(=O)[O-]
InChIInChI=1S/C9H15N.CH4O3S/c1-3-6-10-7-5-9(4-2)8-10;1-5(2,3)4/h5,7-8H,3-4,6H2,1-2H3;1H3,(H,2,3,4)
InChIKeyVCCLOESYHRBKQT-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.26
Rot. Bonds3

About 3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate

3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate (PubChem CID 171615973) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate.

Molecular Properties

Compound Name3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate
PubChem CID171615973
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate
SMILESCCC[NH+]1C=CC(CC)=C1.CS(=O)(=O)[O-]
InChIInChI=1S/C9H15N.CH4O3S/c1-3-6-10-7-5-9(4-2)8-10;1-5(2,3)4/h5,7-8H,3-4,6H2,1-2H3;1H3,(H,2,3,4)
InChIKeyVCCLOESYHRBKQT-UHFFFAOYSA-N
XLogP0.26
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
CID 171616171
3-ethyl-1-propyl-1H-pyrrol-1-ium acetate
CID 171616185
3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615359
3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615945
1-butyl-3-ethyl-1H-pyrrol-1-ium fluoride
CID 171615941
1,3-dipropyl-1H-pyrrol-1-ium acetate
CID 171616059
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159
1-pentyl-3-propyl-1H-pyrrol-1-ium fluoride
CID 171616047
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
3-ethyl-1-methyl-1H-pyrrol-1-ium fluoride
CID 171616027
1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615281
holmium(3+);methanesulfonate
CID 141092776

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate?
The IUPAC name of 3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate (CID 171615973) is 3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate.
What is the SMILES notation for 3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate?
The canonical SMILES for 3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate is CCC[NH+]1C=CC(CC)=C1.CS(=O)(=O)[O-].
What is the InChIKey of 3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate?
The InChIKey is VCCLOESYHRBKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.CH4O3S/c1-3-6-10-7-5-9(4-2)8-10;1-5(2,3)4/h5,7-8H,3-4,6H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate?
3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate has a molecular weight of 233.33 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate is sourced from PubChem (CID 171615973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).