2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate

C10H19NO3S — CID 171615946

IUPAC2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate
SMILESCCCCC1=CC=C[NH+]1C.CS(=O)(=O)[O-]
InChIInChI=1S/C9H15N.CH4O3S/c1-3-4-6-9-7-5-8-10(9)2;1-5(2,3)4/h5,7-8H,3-4,6H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQORWSPVZJPLTRZ-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.26
Rot. Bonds3

About 2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate

2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate (PubChem CID 171615946) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate.

Molecular Properties

Compound Name2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate
PubChem CID171615946
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate
SMILESCCCCC1=CC=C[NH+]1C.CS(=O)(=O)[O-]
InChIInChI=1S/C9H15N.CH4O3S/c1-3-4-6-9-7-5-8-10(9)2;1-5(2,3)4/h5,7-8H,3-4,6H2,1-2H3;1H3,(H,2,3,4)
InChIKeyQORWSPVZJPLTRZ-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

2-butyl-1-heptyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615315
2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615624
1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615746
3-butyl-1-octyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615359
2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide
CID 171616055
2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616178
1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride
CID 171616133
1-decyl-3-ethyl-1H-pyrrol-1-ium;methanesulfonate
CID 171616171
3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615945
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159
methanesulfonate;bis(octadecylazanium)
CID 172868209
1-butyl-2-ethyl-1H-pyrrol-1-ium cyanide
CID 171616162

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate?
The IUPAC name of 2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate (CID 171615946) is 2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate.
What is the SMILES notation for 2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate?
The canonical SMILES for 2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate is CCCCC1=CC=C[NH+]1C.CS(=O)(=O)[O-].
What is the InChIKey of 2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate?
The InChIKey is QORWSPVZJPLTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N.CH4O3S/c1-3-4-6-9-7-5-8-10(9)2;1-5(2,3)4/h5,7-8H,3-4,6H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of 2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate?
2-butyl-1-methyl-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 2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate is sourced from PubChem (CID 171615946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).