cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium

C18H33F3NO+ — CID 54379583

IUPACcyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium
SMILESCCCCC[N+](CCCCC)(C(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C18H33F3NO/c1-3-5-10-14-22(18(19,20)21,15-11-6-4-2)17(23)16-12-8-7-9-13-16/h16H,3-15H2,1-2H3/q+1
InChIKeyQXBFLMPMMFABPI-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.81
Rot. Bonds9

About cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium

cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium (PubChem CID 54379583) has the molecular formula C18H33F3NO+ and a molecular weight of 336.46 g/mol. Its IUPAC name is cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium.

Molecular Properties

Compound Namecyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium
PubChem CID54379583
Molecular FormulaC18H33F3NO+
Molecular Weight336.46 g/mol
Exact Mass336.25
IUPAC Namecyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium
SMILESCCCCC[N+](CCCCC)(C(=O)C1CCCCC1)C(F)(F)F
InChIInChI=1S/C18H33F3NO/c1-3-5-10-14-22(18(19,20)21,15-11-6-4-2)17(23)16-12-8-7-9-13-16/h16H,3-15H2,1-2H3/q+1
InChIKeyQXBFLMPMMFABPI-UHFFFAOYSA-N
XLogP5.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanecarboxamide, N,N-dipropyl-
CID 152793
Cyclohexanecarboxamide, N,N-diethyl-
CID 94872
N,N-Diethylcyclohexanepropanamide
CID 95064
Cyclohexanecarboxamide, N,N-dibutyl-
CID 533209
Octanamide, N,N-bis(2-ethylhexyl)-
CID 533137
N,N-Diethylcyclohexaneacetamide
CID 125722
N,N-dibutyl-2-ethylhexanamide
CID 5080177
(4,4-Difluorocyclohexyl)-(2-methylpyrrolidin-1-yl)methanone
CID 67953860
Heptafluorobutanamide, N,N-bis(2-ethylhexyl)-
CID 532978
Pentafluoropropanamide, N,N-bis(2-ethylhexyl)-
CID 533202
N,N-bis(2-methylpropyl)cyclohexanecarboxamide
CID 896672
Cyclohexanecarboxamide, N,N-bis(2-ethylhexyl)-
CID 533213

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium?
The IUPAC name of cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium (CID 54379583) is cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium.
What is the SMILES notation for cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium?
The canonical SMILES for cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium is CCCCC[N+](CCCCC)(C(=O)C1CCCCC1)C(F)(F)F.
What is the InChIKey of cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium?
The InChIKey is QXBFLMPMMFABPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3NO/c1-3-5-10-14-22(18(19,20)21,15-11-6-4-2)17(23)16-12-8-7-9-13-16/h16H,3-15H2,1-2H3/q+1.
What are the key properties of cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium?
cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium has a molecular weight of 336.46 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbonyl-dipentyl-(trifluoromethyl)azanium is sourced from PubChem (CID 54379583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).