2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide

C43H46BN — CID 10651010

About 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide

2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide (PubChem CID 10651010) has the molecular formula C43H46BN and a molecular weight of 587.66 g/mol. Its IUPAC name is 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide.

Molecular Properties

• Compound Name: 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide
• PubChem CID: 10651010
• Molecular Formula: C43H46BN
• Molecular Weight: 587.66 g/mol
• Exact Mass: 587.37
• IUPAC Name: 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide
• SMILES: CC1(C)[C@H]2CC[C@H](C[N+]3=Cc4ccccc4CC3)[C@@H]1C2.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H20B.C19H26N/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;1-19(2)17-8-7-16(18(19)11-17)13-20-10-9-14-5-3-4-6-15(14)12-20/h1-20H;3-6,12,16-18H,7-11,13H2,1-2H3/q-1;+1/t;16-,17+,18+/m.1/s1
• InChIKey: XIYYVHMDPZYINB-JNJWJPDKSA-N
• XLogP: 6.81
• TPSA: 3.01 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.66
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide?

The IUPAC name of 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide (CID 10651010) is 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide.

What is the SMILES notation for 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide?

The canonical SMILES for 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide is CC1(C)[C@H]2CC[C@H](C[N+]3=Cc4ccccc4CC3)[C@@H]1C2.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide?

The InChIKey is XIYYVHMDPZYINB-JNJWJPDKSA-N. The full InChI is InChI=1S/C24H20B.C19H26N/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;1-19(2)17-8-7-16(18(19)11-17)13-20-10-9-14-5-3-4-6-15(14)12-20/h1-20H;3-6,12,16-18H,7-11,13H2,1-2H3/q-1;+1/t;16-,17+,18+/m.1/s1.

What are the key properties of 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide?

2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide has a molecular weight of 587.66 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3,4-dihydroisoquinolin-2-ium;tetraphenylboranuide is sourced from PubChem (CID 10651010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).