dioctadecyl-(2,4,6-trifluorophenyl)azanium

C42H77F3N+ — CID 22257497

IUPACdioctadecyl-(2,4,6-trifluorophenyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)c1c(F)cc(F)cc1F
InChIInChI=1S/C42H76F3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46(42-40(44)37-39(43)38-41(42)45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3/p+1
InChIKeyNKCOXUPKACCMPR-UHFFFAOYSA-O
MW653.08 g/mol
LogP14.14
Rot. Bonds35

About dioctadecyl-(2,4,6-trifluorophenyl)azanium

dioctadecyl-(2,4,6-trifluorophenyl)azanium (PubChem CID 22257497) has the molecular formula C42H77F3N+ and a molecular weight of 653.08 g/mol. Its IUPAC name is dioctadecyl-(2,4,6-trifluorophenyl)azanium.

Molecular Properties

Compound Namedioctadecyl-(2,4,6-trifluorophenyl)azanium
PubChem CID22257497
Molecular FormulaC42H77F3N+
Molecular Weight653.08 g/mol
Exact Mass652.60
IUPAC Namedioctadecyl-(2,4,6-trifluorophenyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)c1c(F)cc(F)cc1F
InChIInChI=1S/C42H76F3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46(42-40(44)37-39(43)38-41(42)45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3/p+1
InChIKeyNKCOXUPKACCMPR-UHFFFAOYSA-O
XLogP14.14
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.08
LogP ≤ 514.14
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

1,3,5-trifluoro-2-heptylbenzene
CID 59545279
2-bromo-4,6-difluoro-N-pentylaniline
CID 43347538
tris(3,5-difluorophenyl)-hexylboranuide
CID 18518851
2-(2-ethoxyundecan-2-yl)-1,3,5-trifluorobenzene
CID 162115908
2,4-difluoro-N-nonylaniline
CID 43129325
2-bromo-4,6-difluoro-N-undecan-6-ylaniline
CID 63423408
2-[(decylamino)methyl]-4,6-difluorophenol
CID 143926672
1-(2,4,6-trifluorophenyl)hexan-1-one
CID 43160560
(1S)-1-(2,4,6-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171224460
2,6-dibromo-4-fluoro-N-pentylaniline
CID 69428325
(2,4-difluorophenyl)-hexyl-nonylazanium;tetrakis(5-ethyl-2-methyloctyl)boranuide
CID 22637379
2-butylsulfanyl-1,3,5-trifluorobenzene
CID 142501810

Frequently Asked Questions

What is the IUPAC name of dioctadecyl-(2,4,6-trifluorophenyl)azanium?
The IUPAC name of dioctadecyl-(2,4,6-trifluorophenyl)azanium (CID 22257497) is dioctadecyl-(2,4,6-trifluorophenyl)azanium.
What is the SMILES notation for dioctadecyl-(2,4,6-trifluorophenyl)azanium?
The canonical SMILES for dioctadecyl-(2,4,6-trifluorophenyl)azanium is CCCCCCCCCCCCCCCCCC[NH+](CCCCCCCCCCCCCCCCCC)c1c(F)cc(F)cc1F.
What is the InChIKey of dioctadecyl-(2,4,6-trifluorophenyl)azanium?
The InChIKey is NKCOXUPKACCMPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H76F3N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46(42-40(44)37-39(43)38-41(42)45)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38H,3-36H2,1-2H3/p+1.
What are the key properties of dioctadecyl-(2,4,6-trifluorophenyl)azanium?
dioctadecyl-(2,4,6-trifluorophenyl)azanium has a molecular weight of 653.08 g/mol, XLogP of 14.14, 35 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dioctadecyl-(2,4,6-trifluorophenyl)azanium is sourced from PubChem (CID 22257497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).