1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride

C14H26FN — CID 171616133

IUPAC1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride
SMILESCCCCCCC[NH+]1C=CC=C1CCC.[F-]
InChIInChI=1S/C14H25N.FH/c1-3-5-6-7-8-12-15-13-9-11-14(15)10-4-2;/h9,11,13H,3-8,10,12H2,1-2H3;1H
InChIKeyOIZHWDPNINNASP-UHFFFAOYSA-N
MW227.37 g/mol
LogP0.06
Rot. Bonds8

About 1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride

1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride (PubChem CID 171616133) has the molecular formula C14H26FN and a molecular weight of 227.37 g/mol. Its IUPAC name is 1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride.

Molecular Properties

Compound Name1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride
PubChem CID171616133
Molecular FormulaC14H26FN
Molecular Weight227.37 g/mol
Exact Mass227.20
IUPAC Name1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride
SMILESCCCCCCC[NH+]1C=CC=C1CCC.[F-]
InChIInChI=1S/C14H25N.FH/c1-3-5-6-7-8-12-15-13-9-11-14(15)10-4-2;/h9,11,13H,3-8,10,12H2,1-2H3;1H
InChIKeyOIZHWDPNINNASP-UHFFFAOYSA-N
XLogP0.06
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-propyl-1-undecyl-1H-pyrrol-1-ium chloride
CID 171615349
1-dodecyl-2-propyl-1H-pyrrol-1-ium cyanide
CID 171615498
2-butyl-1-pentyl-1H-pyrrol-1-ium cyanide
CID 171616055
1-decyl-2-propyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615746
2-butyl-1-ethyl-1H-pyrrol-1-ium fluoride
CID 171615306
2-butyl-1-dodecyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615624
2-butyl-1-heptyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171615315
1-butyl-2-ethyl-1H-pyrrol-1-ium cyanide
CID 171616162
2-ethyl-1-octyl-1H-pyrrol-1-ium;trifluoromethanesulfonate
CID 171616178
2-methyl-1-nonyl-1H-pyrrol-1-ium cyanide
CID 171616022
2-methyl-1-nonyl-1H-pyrrol-1-ium acetate
CID 171616054
1-pentyl-3-propyl-1H-pyrrol-1-ium fluoride
CID 171616047

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride?
The IUPAC name of 1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride (CID 171616133) is 1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride.
What is the SMILES notation for 1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride?
The canonical SMILES for 1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride is CCCCCCC[NH+]1C=CC=C1CCC.[F-].
What is the InChIKey of 1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride?
The InChIKey is OIZHWDPNINNASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N.FH/c1-3-5-6-7-8-12-15-13-9-11-14(15)10-4-2;/h9,11,13H,3-8,10,12H2,1-2H3;1H.
What are the key properties of 1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride?
1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride has a molecular weight of 227.37 g/mol, XLogP of 0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-propyl-1H-pyrrol-1-ium fluoride is sourced from PubChem (CID 171616133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).