1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate

C18H32F3NO3S — CID 171615746

IUPAC1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCC[NH+]1C=CC=C1CCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H31N.CHF3O3S/c1-3-5-6-7-8-9-10-11-15-18-16-12-14-17(18)13-4-2;2-1(3,4)8(5,6)7/h12,14,16H,3-11,13,15H2,1-2H3;(H,5,6,7)
InChIKeySVBKZEKGZDDVIJ-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.27
Rot. Bonds11

About 1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate

1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (PubChem CID 171615746) has the molecular formula C18H32F3NO3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
PubChem CID171615746
Molecular FormulaC18H32F3NO3S
Molecular Weight399.52 g/mol
Exact Mass399.21
IUPAC Name1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
SMILESCCCCCCCCCC[NH+]1C=CC=C1CCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C17H31N.CHF3O3S/c1-3-5-6-7-8-9-10-11-15-18-16-12-14-17(18)13-4-2;2-1(3,4)8(5,6)7/h12,14,16H,3-11,13,15H2,1-2H3;(H,5,6,7)
InChIKeySVBKZEKGZDDVIJ-UHFFFAOYSA-N
XLogP4.27
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.27
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
2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615624
2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616178
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-pentyl-1H-pyrrol-1-ium cyanide
CID 171616055
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
CID 171616054
1-butyl-3-methyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616159
2-butyl-1-methyl-1H-pyrrol-1-ium;methanesulfonate
CID 171615946
3-butyl-1-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615945
1-dodecyl-4-propylpyridin-1-ium;trifluoromethanesulfonate
CID 171615262

Frequently Asked Questions

What is the IUPAC name of 1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate (CID 171615746) is 1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is CCCCCCCCCC[NH+]1C=CC=C1CCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
The InChIKey is SVBKZEKGZDDVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N.CHF3O3S/c1-3-5-6-7-8-9-10-11-15-18-16-12-14-17(18)13-4-2;2-1(3,4)8(5,6)7/h12,14,16H,3-11,13,15H2,1-2H3;(H,5,6,7).
What are the key properties of 1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate?
1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate has a molecular weight of 399.52 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 171615746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).