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

C41H46Cl2N5OP — CID 156874273

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

[4-amino-2-[4-[6-[chloro(triphenyl)-λ5-phosphanyl]hexoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium chloride (PubChem CID 156874273) has the molecular formula C41H46Cl2N5OP and a molecular weight of 726.73 g/mol. Its IUPAC name is [4-amino-2-[4-[6-[chloro(triphenyl)-λ5-phosphanyl]hexoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium chloride.

Molecular Properties

• Compound Name: [4-amino-2-[4-[6-[chloro(triphenyl)-λ5-phosphanyl]hexoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium chloride
• PubChem CID: 156874273
• Molecular Formula: C41H46Cl2N5OP
• Molecular Weight: 726.73 g/mol
• Exact Mass: 725.28
• IUPAC Name: [4-amino-2-[4-[6-[chloro(triphenyl)-λ5-phosphanyl]hexoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium chloride
• SMILES: NC1=NC(c2ccc(OCCCCCCP(Cl)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N/C(=[NH+]/CCc2ccccc2)N1.[Cl-]
• InChI: InChI=1S/C41H45ClN5OP.ClH/c42-49(36-19-9-4-10-20-36,37-21-11-5-12-22-37,38-23-13-6-14-24-38)32-16-2-1-15-31-48-35-27-25-34(26-28-35)39-45-40(43)47-41(46-39)44-30-29-33-17-7-3-8-18-33;/h3-14,17-28,39H,1-2,15-16,29-32H2,(H4,43,44,45,46,47);1H
• InChIKey: CQECDKHFVZIMAN-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 85.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.73
LogP ≤ 5	2.50
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-[6-[chloro(triphenyl)-λ5-phosphanyl]hexoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium chloride?

The IUPAC name of [4-amino-2-[4-[6-[chloro(triphenyl)-λ5-phosphanyl]hexoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium chloride (CID 156874273) is [4-amino-2-[4-[6-[chloro(triphenyl)-λ5-phosphanyl]hexoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium chloride.

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

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

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

The InChIKey is CQECDKHFVZIMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClN5OP.ClH/c42-49(36-19-9-4-10-20-36,37-21-11-5-12-22-37,38-23-13-6-14-24-38)32-16-2-1-15-31-48-35-27-25-34(26-28-35)39-45-40(43)47-41(46-39)44-30-29-33-17-7-3-8-18-33;/h3-14,17-28,39H,1-2,15-16,29-32H2,(H4,43,44,45,46,47);1H.

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

[4-amino-2-[4-[6-[chloro(triphenyl)-λ5-phosphanyl]hexoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium chloride has a molecular weight of 726.73 g/mol, XLogP of 2.50, 15 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-2-[4-[6-[chloro(triphenyl)-λ5-phosphanyl]hexoxy]phenyl]-2,5-dihydro-1H-1,3,5-triazin-6-ylidene]-(2-phenylethyl)azanium chloride is sourced from PubChem (CID 156874273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).