[4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium

C31H42N6O5P4S2+2 — CID 59558277

About [4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium

[4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium (PubChem CID 59558277) has the molecular formula C31H42N6O5P4S2+2 and a molecular weight of 766.74 g/mol. Its IUPAC name is [4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: [4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
• PubChem CID: 59558277
• Molecular Formula: C31H42N6O5P4S2+2
• Molecular Weight: 766.74 g/mol
• Exact Mass: 766.16
• IUPAC Name: [4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
• SMILES: COc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(/C=N/N(C)[P+](=S)Oc3ccc(/C=N/N(C)CC(P(C)(C)=O)P(C)(C)=O)cc3)cc2)cc1
• InChI: InChI=1S/C31H42N6O5P4S2/c1-35(24-31(45(5,6)38)46(7,8)39)32-21-25-11-17-29(18-12-25)41-44(48)37(3)34-23-27-13-19-30(20-14-27)42-43(47)36(2)33-22-26-9-15-28(40-4)16-10-26/h9-23,31H,24H2,1-8H3/q+2/b32-21+,33-22+,34-23+
• InChIKey: XMBCWGCKWUGMGH-SWTNNVKLSA-N
• XLogP: 7.77
• TPSA: 108.63 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.74
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?

The IUPAC name of [4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium (CID 59558277) is [4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium.

What is the SMILES notation for [4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?

The canonical SMILES for [4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium is COc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(/C=N/N(C)[P+](=S)Oc3ccc(/C=N/N(C)CC(P(C)(C)=O)P(C)(C)=O)cc3)cc2)cc1.

What is the InChIKey of [4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?

The InChIKey is XMBCWGCKWUGMGH-SWTNNVKLSA-N. The full InChI is InChI=1S/C31H42N6O5P4S2/c1-35(24-31(45(5,6)38)46(7,8)39)32-21-25-11-17-29(18-12-25)41-44(48)37(3)34-23-27-13-19-30(20-14-27)42-43(47)36(2)33-22-26-9-15-28(40-4)16-10-26/h9-23,31H,24H2,1-8H3/q+2/b32-21+,33-22+,34-23+.

What are the key properties of [4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?

[4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium has a molecular weight of 766.74 g/mol, XLogP of 7.77, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[2,2-bis(dimethylphosphoryl)ethyl-methylhydrazinylidene]methyl]phenoxy]-[[(E)-[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium is sourced from PubChem (CID 59558277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).