[4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium

C23H35N3O8P3S+ — CID 59558263

About [4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium

[4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium (PubChem CID 59558263) has the molecular formula C23H35N3O8P3S+ and a molecular weight of 606.54 g/mol. Its IUPAC name is [4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: [4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
• PubChem CID: 59558263
• Molecular Formula: C23H35N3O8P3S+
• Molecular Weight: 606.54 g/mol
• Exact Mass: 606.14
• IUPAC Name: [4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
• SMILES: COc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(CCN(CP(=O)(OC)OC)CP(=O)(OC)OC)cc2)cc1
• InChI: InChI=1S/C23H35N3O8P3S/c1-25(24-17-21-9-11-22(29-2)12-10-21)35(38)34-23-13-7-20(8-14-23)15-16-26(18-36(27,30-3)31-4)19-37(28,32-5)33-6/h7-14,17H,15-16,18-19H2,1-6H3/q+1/b24-17+
• InChIKey: VNFGWPNLUJRTCU-JJIBRWJFSA-N
• XLogP: 5.55
• TPSA: 108.36 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.54
LogP ≤ 5	5.55
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-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

The IUPAC name of [4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium (CID 59558263) is [4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium.

What is the SMILES notation for [4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

The canonical SMILES for [4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium is COc1ccc(/C=N/N(C)[P+](=S)Oc2ccc(CCN(CP(=O)(OC)OC)CP(=O)(OC)OC)cc2)cc1.

What is the InChIKey of [4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

The InChIKey is VNFGWPNLUJRTCU-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H35N3O8P3S/c1-25(24-17-21-9-11-22(29-2)12-10-21)35(38)34-23-13-7-20(8-14-23)15-16-26(18-36(27,30-3)31-4)19-37(28,32-5)33-6/h7-14,17H,15-16,18-19H2,1-6H3/q+1/b24-17+.

What are the key properties of [4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

[4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium has a molecular weight of 606.54 g/mol, XLogP of 5.55, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[bis(dimethoxyphosphorylmethyl)amino]ethyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium is sourced from PubChem (CID 59558263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).