1-heptyl-4-methylpiperidin-1-ium fluoride

C13H28FN — CID 171570371

IUPAC1-heptyl-4-methylpiperidin-1-ium fluoride
SMILESCCCCCCC[NH+]1CCC(C)CC1.[F-]
InChIInChI=1S/C13H27N.FH/c1-3-4-5-6-7-10-14-11-8-13(2)9-12-14;/h13H,3-12H2,1-2H3;1H
InChIKeyBNSURGUGYRUTIQ-UHFFFAOYSA-N
MW217.37 g/mol
LogP-0.72
Rot. Bonds6

About 1-heptyl-4-methylpiperidin-1-ium fluoride

1-heptyl-4-methylpiperidin-1-ium fluoride (PubChem CID 171570371) has the molecular formula C13H28FN and a molecular weight of 217.37 g/mol. Its IUPAC name is 1-heptyl-4-methylpiperidin-1-ium fluoride.

Molecular Properties

Compound Name1-heptyl-4-methylpiperidin-1-ium fluoride
PubChem CID171570371
Molecular FormulaC13H28FN
Molecular Weight217.37 g/mol
Exact Mass217.22
IUPAC Name1-heptyl-4-methylpiperidin-1-ium fluoride
SMILESCCCCCCC[NH+]1CCC(C)CC1.[F-]
InChIInChI=1S/C13H27N.FH/c1-3-4-5-6-7-10-14-11-8-13(2)9-12-14;/h13H,3-12H2,1-2H3;1H
InChIKeyBNSURGUGYRUTIQ-UHFFFAOYSA-N
XLogP-0.72
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.37
LogP ≤ 5-0.72
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

1-dodecyl-4-methylpiperidin-1-ium fluoride
CID 171570519
4-methyl-1-undecylpiperidin-1-ium chloride
CID 171569637
1-dodecyl-4-methylpiperidin-1-ium;methanesulfonate
CID 171571198
1-hexadecyl-3-methylpyrrolidin-1-ium tetrafluoroborate
CID 156625526
4-butyl-1-nonylpiperidin-1-ium chloride
CID 171570141
3-butyl-1-octylpyrrolidin-1-ium fluoride
CID 171571275
3-methyl-1-pentylpiperidin-1-ium fluoride
CID 171569865
4-butyl-1-octylpiperidin-1-ium cyanide
CID 171571334
4-butyl-1-heptylpiperidin-1-ium;methanesulfonate
CID 171570444
4-butyl-1-dodecylpiperidin-1-ium;methanesulfonate
CID 171570617
3-butyl-1-pentylpyrrolidin-1-ium fluoride
CID 171570680
1-heptyl-4-methylpiperazine-1,4-diium
CID 101132983

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-methylpiperidin-1-ium fluoride?
The IUPAC name of 1-heptyl-4-methylpiperidin-1-ium fluoride (CID 171570371) is 1-heptyl-4-methylpiperidin-1-ium fluoride.
What is the SMILES notation for 1-heptyl-4-methylpiperidin-1-ium fluoride?
The canonical SMILES for 1-heptyl-4-methylpiperidin-1-ium fluoride is CCCCCCC[NH+]1CCC(C)CC1.[F-].
What is the InChIKey of 1-heptyl-4-methylpiperidin-1-ium fluoride?
The InChIKey is BNSURGUGYRUTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.FH/c1-3-4-5-6-7-10-14-11-8-13(2)9-12-14;/h13H,3-12H2,1-2H3;1H.
What are the key properties of 1-heptyl-4-methylpiperidin-1-ium fluoride?
1-heptyl-4-methylpiperidin-1-ium fluoride has a molecular weight of 217.37 g/mol, XLogP of -0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-methylpiperidin-1-ium fluoride is sourced from PubChem (CID 171570371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).