1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate

C9H19BF4N2 — CID 141346585

IUPAC1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate
SMILESCC[N+](C)(CC)C(C)CC#N.F[B-](F)(F)F
InChIInChI=1S/C9H19N2.BF4/c1-5-11(4,6-2)9(3)7-8-10;2-1(3,4)5/h9H,5-7H2,1-4H3;/q+1;-1
InChIKeyYPCYPUSPBZEKBG-UHFFFAOYSA-N
MW242.07 g/mol
LogP3.07
Rot. Bonds4

About 1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate

1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate (PubChem CID 141346585) has the molecular formula C9H19BF4N2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate.

Molecular Properties

Compound Name1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate
PubChem CID141346585
Molecular FormulaC9H19BF4N2
Molecular Weight242.07 g/mol
Exact Mass242.16
IUPAC Name1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate
SMILESCC[N+](C)(CC)C(C)CC#N.F[B-](F)(F)F
InChIInChI=1S/C9H19N2.BF4/c1-5-11(4,6-2)9(3)7-8-10;2-1(3,4)5/h9H,5-7H2,1-4H3;/q+1;-1
InChIKeyYPCYPUSPBZEKBG-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 53.07
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 1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate?
The IUPAC name of 1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate (CID 141346585) is 1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate.
What is the SMILES notation for 1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate?
The canonical SMILES for 1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate is CC[N+](C)(CC)C(C)CC#N.F[B-](F)(F)F.
What is the InChIKey of 1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate?
The InChIKey is YPCYPUSPBZEKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N2.BF4/c1-5-11(4,6-2)9(3)7-8-10;2-1(3,4)5/h9H,5-7H2,1-4H3;/q+1;-1.
What are the key properties of 1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate?
1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate has a molecular weight of 242.07 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropan-2-yl-diethyl-methylazanium tetrafluoroborate is sourced from PubChem (CID 141346585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).