[3,5-bis(trifluoromethyl)phenyl]-tributylazanium

C20H30F6N+ — CID 158527583

IUPAC[3,5-bis(trifluoromethyl)phenyl]-tributylazanium
SMILESCCCC[N+](CCCC)(CCCC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H30F6N/c1-4-7-10-27(11-8-5-2,12-9-6-3)18-14-16(19(21,22)23)13-17(15-18)20(24,25)26/h13-15H,4-12H2,1-3H3/q+1
InChIKeyDXSMQCNFZKKKBY-UHFFFAOYSA-N
MW398.46 g/mol
LogP7.43
Rot. Bonds10

About [3,5-bis(trifluoromethyl)phenyl]-tributylazanium

[3,5-bis(trifluoromethyl)phenyl]-tributylazanium (PubChem CID 158527583) has the molecular formula C20H30F6N+ and a molecular weight of 398.46 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-tributylazanium.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-tributylazanium
PubChem CID158527583
Molecular FormulaC20H30F6N+
Molecular Weight398.46 g/mol
Exact Mass398.23
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-tributylazanium
SMILESCCCC[N+](CCCC)(CCCC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H30F6N/c1-4-7-10-27(11-8-5-2,12-9-6-3)18-14-16(19(21,22)23)13-17(15-18)20(24,25)26/h13-15H,4-12H2,1-3H3/q+1
InChIKeyDXSMQCNFZKKKBY-UHFFFAOYSA-N
XLogP7.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-tributylazanium?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-tributylazanium (CID 158527583) is [3,5-bis(trifluoromethyl)phenyl]-tributylazanium.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-tributylazanium?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-tributylazanium is CCCC[N+](CCCC)(CCCC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-tributylazanium?
The InChIKey is DXSMQCNFZKKKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F6N/c1-4-7-10-27(11-8-5-2,12-9-6-3)18-14-16(19(21,22)23)13-17(15-18)20(24,25)26/h13-15H,4-12H2,1-3H3/q+1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-tributylazanium?
[3,5-bis(trifluoromethyl)phenyl]-tributylazanium has a molecular weight of 398.46 g/mol, XLogP of 7.43, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-tributylazanium is sourced from PubChem (CID 158527583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).