2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium

C40H53N6O3P2S2+ — CID 123860301

About 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium

2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium (PubChem CID 123860301) has the molecular formula C40H53N6O3P2S2+ and a molecular weight of 791.99 g/mol. Its IUPAC name is 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium.

Molecular Properties

• Compound Name: 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
• PubChem CID: 123860301
• Molecular Formula: C40H53N6O3P2S2+
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.31
• IUPAC Name: 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium
• SMILES: CCC(C)(C)Oc1ccc(C=NN(C)[P+](=S)C(C)(C)c2ccc(C=NN(C)P(=S)(Oc3ccc(CCN)cc3)Oc3ccc(CCN)cc3)cc2)cc1
• InChI: InChI=1S/C40H53N6O3P2S2/c1-8-39(2,3)47-36-19-15-34(16-20-36)29-43-45(6)50(52)40(4,5)35-17-9-33(10-18-35)30-44-46(7)51(53,48-37-21-11-31(12-22-37)25-27-41)49-38-23-13-32(14-24-38)26-28-42/h9-24,29-30H,8,25-28,41-42H2,1-7H3/q+1
• InChIKey: VPMKXCRBKTVKHX-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 110.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?

The IUPAC name of 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium (CID 123860301) is 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium.

What is the SMILES notation for 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?

The canonical SMILES for 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium is CCC(C)(C)Oc1ccc(C=NN(C)[P+](=S)C(C)(C)c2ccc(C=NN(C)P(=S)(Oc3ccc(CCN)cc3)Oc3ccc(CCN)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?

The InChIKey is VPMKXCRBKTVKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N6O3P2S2/c1-8-39(2,3)47-36-19-15-34(16-20-36)29-43-45(6)50(52)40(4,5)35-17-9-33(10-18-35)30-44-46(7)51(53,48-37-21-11-31(12-22-37)25-27-41)49-38-23-13-32(14-24-38)26-28-42/h9-24,29-30H,8,25-28,41-42H2,1-7H3/q+1.

What are the key properties of 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium?

2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium has a molecular weight of 791.99 g/mol, XLogP of 8.96, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[bis[4-(2-aminoethyl)phenoxy]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]propan-2-yl-[methyl-[[4-(2-methylbutan-2-yloxy)phenyl]methylideneamino]amino]-sulfanylidenephosphanium is sourced from PubChem (CID 123860301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).