3,3-dimethyl-4H-isoquinoline tetrafluoroborate

C11H13BF4N- — CID 87919472

IUPAC3,3-dimethyl-4H-isoquinoline tetrafluoroborate
SMILESCC1(C)Cc2ccccc2C=N1.F[B-](F)(F)F
InChIInChI=1S/C11H13N.BF4/c1-11(2)7-9-5-3-4-6-10(9)8-12-11;2-1(3,4)5/h3-6,8H,7H2,1-2H3;/q;-1
InChIKeyOZCZXBPCIVGFFD-UHFFFAOYSA-N
MW246.04 g/mol
LogP3.74
Rot. Bonds

About 3,3-dimethyl-4H-isoquinoline tetrafluoroborate

3,3-dimethyl-4H-isoquinoline tetrafluoroborate (PubChem CID 87919472) has the molecular formula C11H13BF4N- and a molecular weight of 246.04 g/mol. Its IUPAC name is 3,3-dimethyl-4H-isoquinoline tetrafluoroborate.

Molecular Properties

Compound Name3,3-dimethyl-4H-isoquinoline tetrafluoroborate
PubChem CID87919472
Molecular FormulaC11H13BF4N-
Molecular Weight246.04 g/mol
Exact Mass246.11
IUPAC Name3,3-dimethyl-4H-isoquinoline tetrafluoroborate
SMILESCC1(C)Cc2ccccc2C=N1.F[B-](F)(F)F
InChIInChI=1S/C11H13N.BF4/c1-11(2)7-9-5-3-4-6-10(9)8-12-11;2-1(3,4)5/h3-6,8H,7H2,1-2H3;/q;-1
InChIKeyOZCZXBPCIVGFFD-UHFFFAOYSA-N
XLogP3.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.04
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4H-isoquinoline tetrafluoroborate?
The IUPAC name of 3,3-dimethyl-4H-isoquinoline tetrafluoroborate (CID 87919472) is 3,3-dimethyl-4H-isoquinoline tetrafluoroborate.
What is the SMILES notation for 3,3-dimethyl-4H-isoquinoline tetrafluoroborate?
The canonical SMILES for 3,3-dimethyl-4H-isoquinoline tetrafluoroborate is CC1(C)Cc2ccccc2C=N1.F[B-](F)(F)F.
What is the InChIKey of 3,3-dimethyl-4H-isoquinoline tetrafluoroborate?
The InChIKey is OZCZXBPCIVGFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N.BF4/c1-11(2)7-9-5-3-4-6-10(9)8-12-11;2-1(3,4)5/h3-6,8H,7H2,1-2H3;/q;-1.
What are the key properties of 3,3-dimethyl-4H-isoquinoline tetrafluoroborate?
3,3-dimethyl-4H-isoquinoline tetrafluoroborate has a molecular weight of 246.04 g/mol, XLogP of 3.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4H-isoquinoline tetrafluoroborate is sourced from PubChem (CID 87919472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).