hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate

C25H48F3NO3 — CID 156631394

IUPAChexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C1CCCC1O.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H48NO.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(2,3)22-19-18-20-23(22)25;3-2(4,5)1(6)7/h22-23,25H,4-21H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyFGQRKYCHLDUBAJ-UHFFFAOYSA-M
MW467.66 g/mol
LogP5.76
Rot. Bonds16

About hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate

hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 156631394) has the molecular formula C25H48F3NO3 and a molecular weight of 467.66 g/mol. Its IUPAC name is hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namehexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate
PubChem CID156631394
Molecular FormulaC25H48F3NO3
Molecular Weight467.66 g/mol
Exact Mass467.36
IUPAC Namehexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCC[N+](C)(C)C1CCCC1O.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H48NO.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(2,3)22-19-18-20-23(22)25;3-2(4,5)1(6)7/h22-23,25H,4-21H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyFGQRKYCHLDUBAJ-UHFFFAOYSA-M
XLogP5.76
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate?
The IUPAC name of hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate (CID 156631394) is hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate is CCCCCCCCCCCCCCCC[N+](C)(C)C1CCCC1O.O=C([O-])C(F)(F)F.
What is the InChIKey of hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate?
The InChIKey is FGQRKYCHLDUBAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H48NO.C2HF3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(2,3)22-19-18-20-23(22)25;3-2(4,5)1(6)7/h22-23,25H,4-21H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate?
hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 467.66 g/mol, XLogP of 5.76, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-(2-hydroxycyclopentyl)-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 156631394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).