lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide

C7H8BF3LiN — CID 57384956

IUPAClithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide
SMILESCc1[c-][n+]([B-](F)(F)F)cc(C)c1.[Li+]
InChIInChI=1S/C7H8BF3N.Li/c1-6-3-7(2)5-12(4-6)8(9,10)11;/h3-4H,1-2H3;/q-1;+1
InChIKeyHDJWHIBALBYSLV-UHFFFAOYSA-N
MW180.90 g/mol
LogP-1.41
Rot. Bonds1

About lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide

lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide (PubChem CID 57384956) has the molecular formula C7H8BF3LiN and a molecular weight of 180.90 g/mol. Its IUPAC name is lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide.

Molecular Properties

Compound Namelithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide
PubChem CID57384956
Molecular FormulaC7H8BF3LiN
Molecular Weight180.90 g/mol
Exact Mass181.09
IUPAC Namelithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide
SMILESCc1[c-][n+]([B-](F)(F)F)cc(C)c1.[Li+]
InChIInChI=1S/C7H8BF3N.Li/c1-6-3-7(2)5-12(4-6)8(9,10)11;/h3-4H,1-2H3;/q-1;+1
InChIKeyHDJWHIBALBYSLV-UHFFFAOYSA-N
XLogP-1.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.90
LogP ≤ 5-1.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide?
The IUPAC name of lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide (CID 57384956) is lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide.
What is the SMILES notation for lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide?
The canonical SMILES for lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide is Cc1[c-][n+]([B-](F)(F)F)cc(C)c1.[Li+].
What is the InChIKey of lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide?
The InChIKey is HDJWHIBALBYSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BF3N.Li/c1-6-3-7(2)5-12(4-6)8(9,10)11;/h3-4H,1-2H3;/q-1;+1.
What are the key properties of lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide?
lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide has a molecular weight of 180.90 g/mol, XLogP of -1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide is sourced from PubChem (CID 57384956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).