copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide

C35H38BrCuN6O2PS2 — CID 158860532

About copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide

copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide (PubChem CID 158860532) has the molecular formula C35H38BrCuN6O2PS2 and a molecular weight of 813.29 g/mol. Its IUPAC name is copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide.

Molecular Properties

• Compound Name: copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide
• PubChem CID: 158860532
• Molecular Formula: C35H38BrCuN6O2PS2
• Molecular Weight: 813.29 g/mol
• Exact Mass: 811.07
• IUPAC Name: copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide
• SMILES: CCOc1ccc(C(=NN=C([S-])NC)C(C)=NN=C([S-])NCCOC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-].[Cu+2]
• InChI: InChI=1S/C35H39N6O2PS2.BrH.Cu/c1-4-43-29-22-20-28(21-23-29)33(39-40-34(45)36-3)27(2)38-41-35(46)37-24-25-42-26-44(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32;;/h5-23H,4,24-26H2,1-3H3,(H3-,36,37,38,39,40,41,45,46);1H;/q;;+2/p-2
• InChIKey: JAPDWYUEHQGGEC-UHFFFAOYSA-L
• XLogP: 1.75
• TPSA: 91.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	813.29
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide?

The IUPAC name of copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide (CID 158860532) is copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide.

What is the SMILES notation for copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide?

The canonical SMILES for copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide is CCOc1ccc(C(=NN=C([S-])NC)C(C)=NN=C([S-])NCCOC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[Br-].[Cu+2].

What is the InChIKey of copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide?

The InChIKey is JAPDWYUEHQGGEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H39N6O2PS2.BrH.Cu/c1-4-43-29-22-20-28(21-23-29)33(39-40-34(45)36-3)27(2)38-41-35(46)37-24-25-42-26-44(30-14-8-5-9-15-30,31-16-10-6-11-17-31)32-18-12-7-13-19-32;;/h5-23H,4,24-26H2,1-3H3,(H3-,36,37,38,39,40,41,45,46);1H;/q;;+2/p-2.

What are the key properties of copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide?

copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide has a molecular weight of 813.29 g/mol, XLogP of 1.75, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for copper;N'-[[1-(4-ethoxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-[2-(triphenylphosphaniumylmethoxy)ethyl]carbamimidothioate;bromide is sourced from PubChem (CID 158860532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).