[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium

C42H50N2O7P+ — CID 87901940

About [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium

[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium (PubChem CID 87901940) has the molecular formula C42H50N2O7P+ and a molecular weight of 725.84 g/mol. Its IUPAC name is [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium.

Molecular Properties

• Compound Name: [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium
• PubChem CID: 87901940
• Molecular Formula: C42H50N2O7P+
• Molecular Weight: 725.84 g/mol
• Exact Mass: 725.34
• IUPAC Name: [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium
• SMILES: COc1ccc(C(OC[C@@]23CO[C@H]([C@H](c4ccccc4)O2)[C@@H]3OP[N+](OCCC#N)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H50N2O7P/c1-30(2)44(31(3)4,49-27-13-26-43)52-51-40-39-38(32-14-9-7-10-15-32)50-41(40,28-47-39)29-48-42(33-16-11-8-12-17-33,34-18-22-36(45-5)23-19-34)35-20-24-37(46-6)25-21-35/h7-12,14-25,30-31,38-40,52H,13,27-29H2,1-6H3/q+1/t38-,39+,40-,41+/m0/s1
• InChIKey: HQWXLYBDKCNVPP-AANMMBORSA-N
• XLogP: 8.29
• TPSA: 88.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.84
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?

The IUPAC name of [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium (CID 87901940) is [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium.

What is the SMILES notation for [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?

The canonical SMILES for [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium is COc1ccc(C(OC[C@@]23CO[C@H]([C@H](c4ccccc4)O2)[C@@H]3OP[N+](OCCC#N)(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?

The InChIKey is HQWXLYBDKCNVPP-AANMMBORSA-N. The full InChI is InChI=1S/C42H50N2O7P/c1-30(2)44(31(3)4,49-27-13-26-43)52-51-40-39-38(32-14-9-7-10-15-32)50-41(40,28-47-39)29-48-42(33-16-11-8-12-17-33,34-18-22-36(45-5)23-19-34)35-20-24-37(46-6)25-21-35/h7-12,14-25,30-31,38-40,52H,13,27-29H2,1-6H3/q+1/t38-,39+,40-,41+/m0/s1.

What are the key properties of [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium?

[(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium has a molecular weight of 725.84 g/mol, XLogP of 8.29, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-phenyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxyphosphanyl-(2-cyanoethoxy)-di(propan-2-yl)azanium is sourced from PubChem (CID 87901940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).