[4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium

C26H46N3O5P2SSi3+ — CID 91401996

About [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium

[4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium (PubChem CID 91401996) has the molecular formula C26H46N3O5P2SSi3+ and a molecular weight of 658.94 g/mol. Its IUPAC name is [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
• PubChem CID: 91401996
• Molecular Formula: C26H46N3O5P2SSi3+
• Molecular Weight: 658.94 g/mol
• Exact Mass: 658.19
• IUPAC Name: [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
• SMILES: COc1ccc(/C=N\N(C)[P+](=S)Oc2ccc(C(N(C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)cc2)cc1
• InChI: InChI=1S/C26H46N3O5P2SSi3/c1-28(38(4,5)6)26(36(30,33-39(7,8)9)34-40(10,11)12)23-15-19-25(20-16-23)32-35(37)29(2)27-21-22-13-17-24(31-3)18-14-22/h13-21,26H,1-12H3/q+1/b27-21-
• InChIKey: ISGHCLKETYLACC-MEFGMAGPSA-N
• XLogP: 8.48
• TPSA: 72.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.94
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

The IUPAC name of [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium (CID 91401996) is [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium.

What is the SMILES notation for [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

The canonical SMILES for [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium is COc1ccc(/C=N\N(C)[P+](=S)Oc2ccc(C(N(C)[Si](C)(C)C)P(=O)(O[Si](C)(C)C)O[Si](C)(C)C)cc2)cc1.

What is the InChIKey of [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

The InChIKey is ISGHCLKETYLACC-MEFGMAGPSA-N. The full InChI is InChI=1S/C26H46N3O5P2SSi3/c1-28(38(4,5)6)26(36(30,33-39(7,8)9)34-40(10,11)12)23-15-19-25(20-16-23)32-35(37)29(2)27-21-22-13-17-24(31-3)18-14-22/h13-21,26H,1-12H3/q+1/b27-21-.

What are the key properties of [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

[4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium has a molecular weight of 658.94 g/mol, XLogP of 8.48, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[bis(trimethylsilyloxy)phosphoryl-[methyl(trimethylsilyl)amino]methyl]phenoxy]-[[(Z)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium is sourced from PubChem (CID 91401996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).