[4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium

C24H35N3O8P3S+ — CID 58875582

About [4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium

[4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium (PubChem CID 58875582) has the molecular formula C24H35N3O8P3S+ and a molecular weight of 618.55 g/mol. Its IUPAC name is [4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: [4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
• PubChem CID: 58875582
• Molecular Formula: C24H35N3O8P3S+
• Molecular Weight: 618.55 g/mol
• Exact Mass: 618.14
• IUPAC Name: [4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium
• SMILES: C=CCN(CP(=O)(OC)OC)C(c1ccc(O[P+](=S)N(C)/N=C/c2ccc(OC)cc2)cc1)P(=O)(OC)OC
• InChI: InChI=1S/C24H35N3O8P3S/c1-8-17-27(19-37(28,31-4)32-5)24(38(29,33-6)34-7)21-11-15-23(16-12-21)35-36(39)26(2)25-18-20-9-13-22(30-3)14-10-20/h8-16,18,24H,1,17,19H2,2-7H3/q+1/b25-18+
• InChIKey: OMHGYUHANPJGEV-XIEYBQDHSA-N
• XLogP: 6.23
• TPSA: 108.36 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.55
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

The IUPAC name of [4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium (CID 58875582) is [4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium.

What is the SMILES notation for [4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

The canonical SMILES for [4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium is C=CCN(CP(=O)(OC)OC)C(c1ccc(O[P+](=S)N(C)/N=C/c2ccc(OC)cc2)cc1)P(=O)(OC)OC.

What is the InChIKey of [4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

The InChIKey is OMHGYUHANPJGEV-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H35N3O8P3S/c1-8-17-27(19-37(28,31-4)32-5)24(38(29,33-6)34-7)21-11-15-23(16-12-21)35-36(39)26(2)25-18-20-9-13-22(30-3)14-10-20/h8-16,18,24H,1,17,19H2,2-7H3/q+1/b25-18+.

What are the key properties of [4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium?

[4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium has a molecular weight of 618.55 g/mol, XLogP of 6.23, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[dimethoxyphosphoryl-[dimethoxyphosphorylmethyl(prop-2-enyl)amino]methyl]phenoxy]-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylidenephosphanium is sourced from PubChem (CID 58875582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).