bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium

C34H36N2O3P+ — CID 175359952

About bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium

bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium (PubChem CID 175359952) has the molecular formula C34H36N2O3P+ and a molecular weight of 551.65 g/mol. Its IUPAC name is bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium
• PubChem CID: 175359952
• Molecular Formula: C34H36N2O3P+
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.25
• IUPAC Name: bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium
• SMILES: CCc1ccc(N2CCc3ccccc3[C@@H]2O[P+](=O)O[C@H]2c3ccccc3CCN2c2ccc(CC)cc2)cc1
• InChI: InChI=1S/C34H36N2O3P/c1-3-25-13-17-29(18-14-25)35-23-21-27-9-5-7-11-31(27)33(35)38-40(37)39-34-32-12-8-6-10-28(32)22-24-36(34)30-19-15-26(4-2)16-20-30/h5-20,33-34H,3-4,21-24H2,1-2H3/q+1/t33-,34-/m0/s1
• InChIKey: QNOYIPIPBRCCLR-HEVIKAOCSA-N
• XLogP: 8.32
• TPSA: 42.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium?

The IUPAC name of bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium (CID 175359952) is bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium.

What is the SMILES notation for bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium?

The canonical SMILES for bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium is CCc1ccc(N2CCc3ccccc3[C@@H]2O[P+](=O)O[C@H]2c3ccccc3CCN2c2ccc(CC)cc2)cc1.

What is the InChIKey of bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium?

The InChIKey is QNOYIPIPBRCCLR-HEVIKAOCSA-N. The full InChI is InChI=1S/C34H36N2O3P/c1-3-25-13-17-29(18-14-25)35-23-21-27-9-5-7-11-31(27)33(35)38-40(37)39-34-32-12-8-6-10-28(32)22-24-36(34)30-19-15-26(4-2)16-20-30/h5-20,33-34H,3-4,21-24H2,1-2H3/q+1/t33-,34-/m0/s1.

What are the key properties of bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium?

bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium has a molecular weight of 551.65 g/mol, XLogP of 8.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(1S)-2-(4-ethylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxy]-oxophosphanium is sourced from PubChem (CID 175359952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).