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

C17H33NO3S — CID 171616171

IUPAC1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
SMILESCCCCCCCCCC[NH+]1C=CC(CC)=C1.CS(=O)(=O)[O-]
InChIInChI=1S/C16H29N.CH4O3S/c1-3-5-6-7-8-9-10-11-13-17-14-12-16(4-2)15-17;1-5(2,3)4/h12,14-15H,3-11,13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyRXISLIFDWQQOJN-UHFFFAOYSA-N
MW331.52 g/mol
LogP2.99
Rot. Bonds10

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

1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate (PubChem CID 171616171) has the molecular formula C17H33NO3S and a molecular weight of 331.52 g/mol. Its IUPAC name is 1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate.

Molecular Properties

Compound Name1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
PubChem CID171616171
Molecular FormulaC17H33NO3S
Molecular Weight331.52 g/mol
Exact Mass331.22
IUPAC Name1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
SMILESCCCCCCCCCC[NH+]1C=CC(CC)=C1.CS(=O)(=O)[O-]
InChIInChI=1S/C16H29N.CH4O3S/c1-3-5-6-7-8-9-10-11-13-17-14-12-16(4-2)15-17;1-5(2,3)4/h12,14-15H,3-11,13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyRXISLIFDWQQOJN-UHFFFAOYSA-N
XLogP2.99
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615359
3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615973
1-butyl-3-ethyl-1H-pyrrol-1-ium fluoride
CID 171615941
1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615281
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
1-pentyl-3-propyl-1H-pyrrol-1-ium fluoride
CID 171616047
3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
CID 171615989
3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615945
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159
1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate
CID 171571198
1-heptyl-2-methylpyrrolidin-1-ium;methanesulfonate
CID 171571517
1-decyl-2-methylpyrrolidin-1-ium;methanesulfonate
CID 171571295

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate?
The IUPAC name of 1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate (CID 171616171) is 1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate.
What is the SMILES notation for 1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate?
The canonical SMILES for 1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate is CCCCCCCCCC[NH+]1C=CC(CC)=C1.CS(=O)(=O)[O-].
What is the InChIKey of 1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate?
The InChIKey is RXISLIFDWQQOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N.CH4O3S/c1-3-5-6-7-8-9-10-11-13-17-14-12-16(4-2)15-17;1-5(2,3)4/h12,14-15H,3-11,13H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate?
1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate has a molecular weight of 331.52 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate is sourced from PubChem (CID 171616171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).