3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate

C17H33NO3S — CID 171615359

IUPAC3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
SMILESCCCCCCCC[NH+]1C=CC(CCCC)=C1.CS(=O)(=O)[O-]
InChIInChI=1S/C16H29N.CH4O3S/c1-3-5-7-8-9-10-13-17-14-12-16(15-17)11-6-4-2;1-5(2,3)4/h12,14-15H,3-11,13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNFSLUXZUYWNHTB-UHFFFAOYSA-N
MW331.52 g/mol
LogP2.99
Rot. Bonds10

About 3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate

3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate (PubChem CID 171615359) has the molecular formula C17H33NO3S and a molecular weight of 331.52 g/mol. Its IUPAC name is 3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate.

Molecular Properties

Compound Name3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
PubChem CID171615359
Molecular FormulaC17H33NO3S
Molecular Weight331.52 g/mol
Exact Mass331.22
IUPAC Name3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
SMILESCCCCCCCC[NH+]1C=CC(CCCC)=C1.CS(=O)(=O)[O-]
InChIInChI=1S/C16H29N.CH4O3S/c1-3-5-7-8-9-10-13-17-14-12-16(15-17)11-6-4-2;1-5(2,3)4/h12,14-15H,3-11,13H2,1-2H3;1H3,(H,2,3,4)
InChIKeyNFSLUXZUYWNHTB-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

1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
CID 171616171
1-nonyl-3-propyl-1H-pyrrol-1-ium chloride
CID 171615281
3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615945
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
1-pentyl-3-propyl-1H-pyrrol-1-ium fluoride
CID 171616047
3-ethyl-1-propyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615973
3-methyl-1-undecyl-1H-pyrrol-1-ium acetate
CID 171615989
1-butyl-3-ethyl-1H-pyrrol-1-ium fluoride
CID 171615941
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159
1-methyl-3-octadecyl-1H-pyrrol-1-ium bromide
CID 135368716
1,3-dipropyl-1H-pyrrol-1-ium acetate
CID 171616059
2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615946

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate?
The IUPAC name of 3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate (CID 171615359) is 3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate.
What is the SMILES notation for 3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate?
The canonical SMILES for 3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate is CCCCCCCC[NH+]1C=CC(CCCC)=C1.CS(=O)(=O)[O-].
What is the InChIKey of 3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate?
The InChIKey is NFSLUXZUYWNHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N.CH4O3S/c1-3-5-7-8-9-10-13-17-14-12-16(15-17)11-6-4-2;1-5(2,3)4/h12,14-15H,3-11,13H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate?
3-butyl-1-octyl-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 3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate is sourced from PubChem (CID 171615359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).