3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate

C16H18BF4N — CID 140988673

IUPAC3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate
SMILESCC1[NH2+]Cc2ccccc2C1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C16H17N.BF4/c1-12-16(13-7-3-2-4-8-13)15-10-6-5-9-14(15)11-17-12;2-1(3,4)5/h2-10,12,16-17H,11H2,1H3;/q;-1/p+1
InChIKeySXBNOJYCEHPXNY-UHFFFAOYSA-O
MW311.13 g/mol
LogP3.58
Rot. Bonds1

About 3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate

3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate (PubChem CID 140988673) has the molecular formula C16H18BF4N and a molecular weight of 311.13 g/mol. Its IUPAC name is 3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate.

Molecular Properties

Compound Name3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate
PubChem CID140988673
Molecular FormulaC16H18BF4N
Molecular Weight311.13 g/mol
Exact Mass311.15
IUPAC Name3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate
SMILESCC1[NH2+]Cc2ccccc2C1c1ccccc1.F[B-](F)(F)F
InChIInChI=1S/C16H17N.BF4/c1-12-16(13-7-3-2-4-8-13)15-10-6-5-9-14(15)11-17-12;2-1(3,4)5/h2-10,12,16-17H,11H2,1H3;/q;-1/p+1
InChIKeySXBNOJYCEHPXNY-UHFFFAOYSA-O
XLogP3.58
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.13
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate?
The IUPAC name of 3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate (CID 140988673) is 3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate.
What is the SMILES notation for 3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate?
The canonical SMILES for 3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate is CC1[NH2+]Cc2ccccc2C1c1ccccc1.F[B-](F)(F)F.
What is the InChIKey of 3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate?
The InChIKey is SXBNOJYCEHPXNY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17N.BF4/c1-12-16(13-7-3-2-4-8-13)15-10-6-5-9-14(15)11-17-12;2-1(3,4)5/h2-10,12,16-17H,11H2,1H3;/q;-1/p+1.
What are the key properties of 3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate?
3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate has a molecular weight of 311.13 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium tetrafluoroborate is sourced from PubChem (CID 140988673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).