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

C32H30BrCuN6O2PS2 — CID 158194996

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

copper;N'-[[1-(4-carboxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide (PubChem CID 158194996) has the molecular formula C32H30BrCuN6O2PS2 and a molecular weight of 769.19 g/mol. Its IUPAC name is copper;N'-[[1-(4-carboxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide.

Molecular Properties

• Compound Name: copper;N'-[[1-(4-carboxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide
• PubChem CID: 158194996
• Molecular Formula: C32H30BrCuN6O2PS2
• Molecular Weight: 769.19 g/mol
• Exact Mass: 767.01
• IUPAC Name: copper;N'-[[1-(4-carboxyphenyl)-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)O)cc1.[Br-].[Cu+2]
• InChI: InChI=1S/C32H31N6O2PS2.BrH.Cu/c1-23(29(36-37-31(42)33-2)24-18-20-25(21-19-24)30(39)40)35-38-32(43)34-22-41(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28;;/h3-21H,22H2,1-2H3,(H4-,33,34,35,36,37,38,39,40,42,43);1H;/q;;+2/p-2
• InChIKey: GAFSJIFOXARUBI-UHFFFAOYSA-L
• XLogP: 1.03
• TPSA: 110.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	769.19
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of copper;N'-[[1-(4-carboxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide (CID 158194996) is copper;N'-[[1-(4-carboxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide.

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

The canonical SMILES for copper;N'-[[1-(4-carboxyphenyl)-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)O)cc1.[Br-].[Cu+2].

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

The InChIKey is GAFSJIFOXARUBI-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H31N6O2PS2.BrH.Cu/c1-23(29(36-37-31(42)33-2)24-18-20-25(21-19-24)30(39)40)35-38-32(43)34-22-41(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28;;/h3-21H,22H2,1-2H3,(H4-,33,34,35,36,37,38,39,40,42,43);1H;/q;;+2/p-2.

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

copper;N'-[[1-(4-carboxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide has a molecular weight of 769.19 g/mol, XLogP of 1.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for copper;N'-[[1-(4-carboxyphenyl)-1-[[methylamino(sulfido)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(triphenylphosphaniumylmethyl)carbamimidothioate;bromide is sourced from PubChem (CID 158194996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).