2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide

C41H44BN — CID 10626711

IUPAC2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide
SMILESC[C@@H](C1CCCCC1)[N+]1=Cc2ccccc2CC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C17H24N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-14(15-7-3-2-4-8-15)18-12-11-16-9-5-6-10-17(16)13-18/h1-20H;5-6,9-10,13-15H,2-4,7-8,11-12H2,1H3/q-1;+1/t;14-/m.0/s1
InChIKeyGDPXMHMBJIVGEC-SYHXRIJYSA-N
MW561.62 g/mol
LogP6.71
Rot. Bonds6

About 2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide

2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide (PubChem CID 10626711) has the molecular formula C41H44BN and a molecular weight of 561.62 g/mol. Its IUPAC name is 2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide.

Molecular Properties

Compound Name2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide
PubChem CID10626711
Molecular FormulaC41H44BN
Molecular Weight561.62 g/mol
Exact Mass561.36
IUPAC Name2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide
SMILESC[C@@H](C1CCCCC1)[N+]1=Cc2ccccc2CC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C17H24N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-14(15-7-3-2-4-8-15)18-12-11-16-9-5-6-10-17(16)13-18/h1-20H;5-6,9-10,13-15H,2-4,7-8,11-12H2,1H3/q-1;+1/t;14-/m.0/s1
InChIKeyGDPXMHMBJIVGEC-SYHXRIJYSA-N
XLogP6.71
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide
CID 10651010
(1S,2R)-2-(3,4-dihydroisoquinolin-2-ium-2-yl)-1-phenylpropan-1-ol
CID 101143691
3-(1-cyclohexylethyl)-1,2-dihydronaphthalene
CID 20793781
[(1S)-1-cyclopentylethyl]benzene
CID 102346711
2-cyclohexylpropylbenzene
CID 15846297
benzene;propan-2-ylcyclohexane
CID 163364158
2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-3,4-dihydroisoquinolin-2-ium
CID 129285430
(1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol
CID 11828023
1-cyclobutylethylbenzene
CID 22024745
[1-cyclohexylethyl(phenyl)phosphoryl]benzene
CID 12705904
[(3R)-3-cyclohexylbutyl]benzene
CID 102579407
methanamine;tetraphenylboranuide
CID 175835863

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide?
The IUPAC name of 2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide (CID 10626711) is 2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide.
What is the SMILES notation for 2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide?
The canonical SMILES for 2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide is C[C@@H](C1CCCCC1)[N+]1=Cc2ccccc2CC1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide?
The InChIKey is GDPXMHMBJIVGEC-SYHXRIJYSA-N. The full InChI is InChI=1S/C24H20B.C17H24N/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-14(15-7-3-2-4-8-15)18-12-11-16-9-5-6-10-17(16)13-18/h1-20H;5-6,9-10,13-15H,2-4,7-8,11-12H2,1H3/q-1;+1/t;14-/m.0/s1.
What are the key properties of 2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide?
2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide has a molecular weight of 561.62 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclohexylethyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide is sourced from PubChem (CID 10626711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).