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

C32H30BrCuN6OPS2 — CID 160925175

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

copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide (PubChem CID 160925175) has the molecular formula C32H30BrCuN6OPS2 and a molecular weight of 753.19 g/mol. Its IUPAC name is copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide.

Molecular Properties

• Compound Name: copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide
• PubChem CID: 160925175
• Molecular Formula: C32H30BrCuN6OPS2
• Molecular Weight: 753.19 g/mol
• Exact Mass: 751.01
• IUPAC Name: copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide
• SMILES: CNC([S-])=NN=C(C(C)=NN=C([S-])NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C=O)cc1.[Br-].[Cu+2]
• InChI: InChI=1S/C32H31N6OPS2.BrH.Cu/c1-24(30(36-37-31(41)33-2)26-20-18-25(22-39)19-21-26)35-38-32(42)34-23-40(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29;;/h3-22H,23H2,1-2H3,(H3-,33,34,35,36,37,38,39,41,42);1H;/q;;+2/p-2
• InChIKey: SSNUEYCKLBBXFM-UHFFFAOYSA-L
• XLogP: 1.15
• TPSA: 90.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.19
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide?

The IUPAC name of copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide (CID 160925175) is copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide.

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

The canonical SMILES for copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide is CNC([S-])=NN=C(C(C)=NN=C([S-])NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C=O)cc1.[Br-].[Cu+2].

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

The InChIKey is SSNUEYCKLBBXFM-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H31N6OPS2.BrH.Cu/c1-24(30(36-37-31(41)33-2)26-20-18-25(22-39)19-21-26)35-38-32(42)34-23-40(27-12-6-3-7-13-27,28-14-8-4-9-15-28)29-16-10-5-11-17-29;;/h3-22H,23H2,1-2H3,(H3-,33,34,35,36,37,38,39,41,42);1H;/q;;+2/p-2.

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

copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide has a molecular weight of 753.19 g/mol, XLogP of 1.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for copper;N'-[[1-(4-formylphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide is sourced from PubChem (CID 160925175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).