[4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium

C34H46N6O8P4S3+2 — CID 136933531

About [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium

[4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium (PubChem CID 136933531) has the molecular formula C34H46N6O8P4S3+2 and a molecular weight of 886.87 g/mol. Its IUPAC name is [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
• PubChem CID: 136933531
• Molecular Formula: C34H46N6O8P4S3+2
• Molecular Weight: 886.87 g/mol
• Exact Mass: 886.15
• IUPAC Name: [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium
• SMILES: COc1ccc(/C=N/N(C)P(S)OC2C=CC(CNN(C)[P+](=S)Oc3ccc(/C=N/N(C)[P+](=S)Oc4ccc(C(O)P(=O)(OC)OC)cc4)cc3)CC2)cc1
• InChI: InChI=1S/C34H46N6O8P4S3/c1-38(35-23-26-7-15-30(43-4)16-8-26)49(53)46-31-17-9-27(10-18-31)24-36-39(2)50(54)47-32-19-11-28(12-20-32)25-37-40(3)51(55)48-33-21-13-29(14-22-33)34(41)52(42,44-5)45-6/h7-9,11-17,19-23,25,27,31,34,36,41,53H,10,18,24H2,1-6H3/q+2/b35-23+,37-25+
• InChIKey: QKMIITMPLWQHIJ-CYISMINUSA-N
• XLogP: 8.35
• TPSA: 139.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.87
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?

The IUPAC name of [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium (CID 136933531) is [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium.

What is the SMILES notation for [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?

The canonical SMILES for [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium is COc1ccc(/C=N/N(C)P(S)OC2C=CC(CNN(C)[P+](=S)Oc3ccc(/C=N/N(C)[P+](=S)Oc4ccc(C(O)P(=O)(OC)OC)cc4)cc3)CC2)cc1.

What is the InChIKey of [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?

The InChIKey is QKMIITMPLWQHIJ-CYISMINUSA-N. The full InChI is InChI=1S/C34H46N6O8P4S3/c1-38(35-23-26-7-15-30(43-4)16-8-26)49(53)46-31-17-9-27(10-18-31)24-36-39(2)50(54)47-32-19-11-28(12-20-32)25-37-40(3)51(55)48-33-21-13-29(14-22-33)34(41)52(42,44-5)45-6/h7-9,11-17,19-23,25,27,31,34,36,41,53H,10,18,24H2,1-6H3/q+2/b35-23+,37-25+.

What are the key properties of [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium?

[4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium has a molecular weight of 886.87 g/mol, XLogP of 8.35, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[dimethoxyphosphoryl(hydroxy)methyl]phenoxy]-[[(E)-[4-[[[[4-[[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-sulfanylphosphanyl]oxycyclohex-2-en-1-yl]methylamino]-methylamino]-sulfanylidenephosphaniumyl]oxyphenyl]methylideneamino]-methylamino]-sulfanylidenephosphanium is sourced from PubChem (CID 136933531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).