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

C33H38BrClN5OP — CID 156874218

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

4-[4-[4-[bromo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride (PubChem CID 156874218) has the molecular formula C33H38BrClN5OP and a molecular weight of 667.03 g/mol. Its IUPAC name is 4-[4-[4-[bromo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-[4-[bromo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride
• PubChem CID: 156874218
• Molecular Formula: C33H38BrClN5OP
• Molecular Weight: 667.03 g/mol
• Exact Mass: 665.17
• IUPAC Name: 4-[4-[4-[bromo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride
• SMILES: CN(C)C1=NC(c2ccc(OCCCCP(Br)(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)N=C(N)N1.Cl
• InChI: InChI=1S/C33H37BrN5OP.ClH/c1-39(2)33-37-31(36-32(35)38-33)26-20-22-27(23-21-26)40-24-12-13-25-41(34,28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30;/h3-11,14-23,31H,12-13,24-25H2,1-2H3,(H3,35,36,37,38);1H
• InChIKey: UUTHZLVWBJZGNT-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 75.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.03
LogP ≤ 5	5.94
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-[4-[bromo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride?

The IUPAC name of 4-[4-[4-[bromo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride (CID 156874218) is 4-[4-[4-[bromo(triphenyl)-λ5-phosphanyl]butoxy]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-[4-[bromo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride?

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

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

The InChIKey is UUTHZLVWBJZGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37BrN5OP.ClH/c1-39(2)33-37-31(36-32(35)38-33)26-20-22-27(23-21-26)40-24-12-13-25-41(34,28-14-6-3-7-15-28,29-16-8-4-9-17-29)30-18-10-5-11-19-30;/h3-11,14-23,31H,12-13,24-25H2,1-2H3,(H3,35,36,37,38);1H.

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

4-[4-[4-[bromo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride has a molecular weight of 667.03 g/mol, XLogP of 5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[bromo(triphenyl)-λ5-phosphanyl]butoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine;hydrochloride is sourced from PubChem (CID 156874218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).