[4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide

C46H56BrClN5OP — CID 156874225

About [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide

[4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide (PubChem CID 156874225) has the molecular formula C46H56BrClN5OP and a molecular weight of 841.32 g/mol. Its IUPAC name is [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide.

Molecular Properties

• Compound Name: [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide
• PubChem CID: 156874225
• Molecular Formula: C46H56BrClN5OP
• Molecular Weight: 841.32 g/mol
• Exact Mass: 839.31
• IUPAC Name: [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide
• SMILES: NC1=NC(c2ccc(OCCCCCCCCCCCP(Cl)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N/C(=[NH+]/CCc2ccccc2)N1.[Br-]
• InChI: InChI=1S/C46H55ClN5OP.BrH/c47-54(41-24-14-9-15-25-41,42-26-16-10-17-27-42,43-28-18-11-19-29-43)37-21-7-5-3-1-2-4-6-20-36-53-40-32-30-39(31-33-40)44-50-45(48)52-46(51-44)49-35-34-38-22-12-8-13-23-38;/h8-19,22-33,44H,1-7,20-21,34-37H2,(H4,48,49,50,51,52);1H
• InChIKey: NELURWGETWOFOR-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 85.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	841.32
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide?

The IUPAC name of [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide (CID 156874225) is [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide.

What is the SMILES notation for [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide?

The canonical SMILES for [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide is NC1=NC(c2ccc(OCCCCCCCCCCCP(Cl)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N/C(=[NH+]/CCc2ccccc2)N1.[Br-].

What is the InChIKey of [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide?

The InChIKey is NELURWGETWOFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55ClN5OP.BrH/c47-54(41-24-14-9-15-25-41,42-26-16-10-17-27-42,43-28-18-11-19-29-43)37-21-7-5-3-1-2-4-6-20-36-53-40-32-30-39(31-33-40)44-50-45(48)52-46(51-44)49-35-34-38-22-12-8-13-23-38;/h8-19,22-33,44H,1-7,20-21,34-37H2,(H4,48,49,50,51,52);1H.

What are the key properties of [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide?

[4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide has a molecular weight of 841.32 g/mol, XLogP of 4.45, 20 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[11-[chloro(triphenyl)-λ5-phosphanyl]undecoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium bromide is sourced from PubChem (CID 156874225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).