[4-amino-2-[4-[3-[chloro(triphenyl)-λ5-phosphanyl]propoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium bromide

C32H36BrClN5OP — CID 156874289

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

[4-amino-2-[4-[3-[chloro(triphenyl)-λ5-phosphanyl]propoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium bromide (PubChem CID 156874289) has the molecular formula C32H36BrClN5OP and a molecular weight of 653.01 g/mol. Its IUPAC name is [4-amino-2-[4-[3-[chloro(triphenyl)-λ5-phosphanyl]propoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium bromide.

Molecular Properties

• Compound Name: [4-amino-2-[4-[3-[chloro(triphenyl)-λ5-phosphanyl]propoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium bromide
• PubChem CID: 156874289
• Molecular Formula: C32H36BrClN5OP
• Molecular Weight: 653.01 g/mol
• Exact Mass: 651.15
• IUPAC Name: [4-amino-2-[4-[3-[chloro(triphenyl)-λ5-phosphanyl]propoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium bromide
• SMILES: C[N+](C)=C1NC(N)=NC(c2ccc(OCCCP(Cl)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N1.[Br-]
• InChI: InChI=1S/C32H35ClN5OP.BrH/c1-38(2)32-36-30(35-31(34)37-32)25-19-21-26(22-20-25)39-23-12-24-40(33,27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29;/h3-11,13-22,30H,12,23-24H2,1-2H3,(H3,34,35,36,37);1H
• InChIKey: MPCQDPNMJKOBHP-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 74.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.01
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-amino-2-[4-[3-[chloro(triphenyl)-λ5-phosphanyl]propoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium bromide (CID 156874289) is [4-amino-2-[4-[3-[chloro(triphenyl)-λ5-phosphanyl]propoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium bromide.

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

The canonical SMILES for [4-amino-2-[4-[3-[chloro(triphenyl)-λ5-phosphanyl]propoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium bromide is C[N+](C)=C1NC(N)=NC(c2ccc(OCCCP(Cl)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N1.[Br-].

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

The InChIKey is MPCQDPNMJKOBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN5OP.BrH/c1-38(2)32-36-30(35-31(34)37-32)25-19-21-26(22-20-25)39-23-12-24-40(33,27-13-6-3-7-14-27,28-15-8-4-9-16-28)29-17-10-5-11-18-29;/h3-11,13-22,30H,12,23-24H2,1-2H3,(H3,34,35,36,37);1H.

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

[4-amino-2-[4-[3-[chloro(triphenyl)-λ5-phosphanyl]propoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium bromide has a molecular weight of 653.01 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[3-[chloro(triphenyl)-λ5-phosphanyl]propoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium bromide is sourced from PubChem (CID 156874289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).