tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate

C18H37BF4N2 — CID 155683423

IUPACtributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate
SMILESCCCC[N+](CCCC)(CCCC)C(CC#N)CCC.F[B-](F)(F)F
InChIInChI=1S/C18H37N2.BF4/c1-5-9-15-20(16-10-6-2,17-11-7-3)18(12-8-4)13-14-19;2-1(3,4)5/h18H,5-13,15-17H2,1-4H3;/q+1;-1
InChIKeyCQMNBEFJOGIMRJ-UHFFFAOYSA-N
MW368.31 g/mol
LogP6.59
Rot. Bonds13

About tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate

tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate (PubChem CID 155683423) has the molecular formula C18H37BF4N2 and a molecular weight of 368.31 g/mol. Its IUPAC name is tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate.

Molecular Properties

Compound Nametributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate
PubChem CID155683423
Molecular FormulaC18H37BF4N2
Molecular Weight368.31 g/mol
Exact Mass368.30
IUPAC Nametributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate
SMILESCCCC[N+](CCCC)(CCCC)C(CC#N)CCC.F[B-](F)(F)F
InChIInChI=1S/C18H37N2.BF4/c1-5-9-15-20(16-10-6-2,17-11-7-3)18(12-8-4)13-14-19;2-1(3,4)5/h18H,5-13,15-17H2,1-4H3;/q+1;-1
InChIKeyCQMNBEFJOGIMRJ-UHFFFAOYSA-N
XLogP6.59
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.31
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate?
The IUPAC name of tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate (CID 155683423) is tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate.
What is the SMILES notation for tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate?
The canonical SMILES for tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate is CCCC[N+](CCCC)(CCCC)C(CC#N)CCC.F[B-](F)(F)F.
What is the InChIKey of tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate?
The InChIKey is CQMNBEFJOGIMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N2.BF4/c1-5-9-15-20(16-10-6-2,17-11-7-3)18(12-8-4)13-14-19;2-1(3,4)5/h18H,5-13,15-17H2,1-4H3;/q+1;-1.
What are the key properties of tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate?
tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate has a molecular weight of 368.31 g/mol, XLogP of 6.59, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(1-cyanopentan-2-yl)azanium tetrafluoroborate is sourced from PubChem (CID 155683423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).