4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride

C36H44BrClN5OP — CID 156874229

About 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride

4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride (PubChem CID 156874229) has the molecular formula C36H44BrClN5OP and a molecular weight of 709.11 g/mol. Its IUPAC name is 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride
• PubChem CID: 156874229
• Molecular Formula: C36H44BrClN5OP
• Molecular Weight: 709.11 g/mol
• Exact Mass: 707.22
• IUPAC Name: 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride
• SMILES: CN(C)C1=NC(c2ccc(OCCCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N=C(N)N1.Cl
• InChI: InChI=1S/C36H43BrN5OP.ClH/c1-42(2)36-40-34(39-35(38)41-36)29-23-25-30(26-24-29)43-27-15-4-3-5-16-28-44(37,31-17-9-6-10-18-31,32-19-11-7-12-20-32)33-21-13-8-14-22-33;/h6-14,17-26,34H,3-5,15-16,27-28H2,1-2H3,(H3,38,39,40,41);1H
• InChIKey: NIBKQCSIFXVUQJ-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 75.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.11
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride?

The IUPAC name of 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride (CID 156874229) is 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride.

What is the SMILES notation for 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride?

The canonical SMILES for 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride is CN(C)C1=NC(c2ccc(OCCCCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N=C(N)N1.Cl.

What is the InChIKey of 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride?

The InChIKey is NIBKQCSIFXVUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43BrN5OP.ClH/c1-42(2)36-40-34(39-35(38)41-36)29-23-25-30(26-24-29)43-27-15-4-3-5-16-28-44(37,31-17-9-6-10-18-31,32-19-11-7-12-20-32)33-21-13-8-14-22-33;/h6-14,17-26,34H,3-5,15-16,27-28H2,1-2H3,(H3,38,39,40,41);1H.

What are the key properties of 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride?

4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride has a molecular weight of 709.11 g/mol, XLogP of 7.11, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-[bromo(triphenyl)-λ5-phosphanyl]heptoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride is sourced from PubChem (CID 156874229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).