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

C34H40Cl2N5OP — CID 156874250

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

[4-amino-2-[4-[5-[chloro(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride (PubChem CID 156874250) has the molecular formula C34H40Cl2N5OP and a molecular weight of 636.61 g/mol. Its IUPAC name is [4-amino-2-[4-[5-[chloro(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride.

Molecular Properties

• Compound Name: [4-amino-2-[4-[5-[chloro(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride
• PubChem CID: 156874250
• Molecular Formula: C34H40Cl2N5OP
• Molecular Weight: 636.61 g/mol
• Exact Mass: 635.23
• IUPAC Name: [4-amino-2-[4-[5-[chloro(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride
• SMILES: C[N+](C)=C1NC(N)=NC(c2ccc(OCCCCCP(Cl)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N1.[Cl-]
• InChI: InChI=1S/C34H39ClN5OP.ClH/c1-40(2)34-38-32(37-33(36)39-34)27-21-23-28(24-22-27)41-25-13-6-14-26-42(35,29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31;/h3-5,7-12,15-24,32H,6,13-14,25-26H2,1-2H3,(H3,36,37,38,39);1H
• InChIKey: BQIANCJOERYRIA-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 74.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.61
LogP ≤ 5	2.06
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-[5-[chloro(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride?

The IUPAC name of [4-amino-2-[4-[5-[chloro(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride (CID 156874250) is [4-amino-2-[4-[5-[chloro(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride.

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

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

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

The InChIKey is BQIANCJOERYRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN5OP.ClH/c1-40(2)34-38-32(37-33(36)39-34)27-21-23-28(24-22-27)41-25-13-6-14-26-42(35,29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31;/h3-5,7-12,15-24,32H,6,13-14,25-26H2,1-2H3,(H3,36,37,38,39);1H.

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

[4-amino-2-[4-[5-[chloro(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride has a molecular weight of 636.61 g/mol, XLogP of 2.06, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[5-[chloro(triphenyl)-λ5-phosphanyl]pentoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 156874250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).