2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate

C21H38F3NO3S — CID 171615624

IUPAC2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[NH+]1C=CC=C1CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H37N.CHF3O3S/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;2-1(3,4)8(5,6)7/h15,17,19H,3-14,16,18H2,1-2H3;(H,5,6,7)
InChIKeyJTPHMRJOKLAVNO-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.45
Rot. Bonds14

About 2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate

2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (PubChem CID 171615624) has the molecular formula C21H38F3NO3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
PubChem CID171615624
Molecular FormulaC21H38F3NO3S
Molecular Weight441.60 g/mol
Exact Mass441.25
IUPAC Name2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCC[NH+]1C=CC=C1CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C20H37N.CHF3O3S/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;2-1(3,4)8(5,6)7/h15,17,19H,3-14,16,18H2,1-2H3;(H,5,6,7)
InChIKeyJTPHMRJOKLAVNO-UHFFFAOYSA-N
XLogP5.45
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.45
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-heptyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615315
1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615746
2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616178
2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide
CID 171616055
1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride
CID 171616133
2-propyl-1-undecyl-1H-pyrrol-1-ium chloride
CID 171615349
2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615946
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615945
2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
CID 171616054
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159
1-butyl-2-ethyl-1H-pyrrol-1-ium cyanide
CID 171616162

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (CID 171615624) is 2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is CCCCCCCCCCCC[NH+]1C=CC=C1CCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The InChIKey is JTPHMRJOKLAVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N.CHF3O3S/c1-3-5-7-8-9-10-11-12-13-14-18-21-19-15-17-20(21)16-6-4-2;2-1(3,4)8(5,6)7/h15,17,19H,3-14,16,18H2,1-2H3;(H,5,6,7).
What are the key properties of 2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate has a molecular weight of 441.60 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).