N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine

C27H59NO5P2 — CID 87358847

About N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine

N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine (PubChem CID 87358847) has the molecular formula C27H59NO5P2 and a molecular weight of 539.72 g/mol. Its IUPAC name is N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine.

Molecular Properties

• Compound Name: N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine
• PubChem CID: 87358847
• Molecular Formula: C27H59NO5P2
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.39
• IUPAC Name: N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine
• SMILES: CC(C)OCCN(CCPCCC(OC(C)C)OC(C)C)CCPCCC(OC(C)C)OC(C)C
• InChI: InChI=1S/C27H59NO5P2/c1-21(2)29-16-13-28(14-19-34-17-11-26(30-22(3)4)31-23(5)6)15-20-35-18-12-27(32-24(7)8)33-25(9)10/h21-27,34-35H,11-20H2,1-10H3
• InChIKey: BKCATERYRVLZRU-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine?

The IUPAC name of N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine (CID 87358847) is N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine.

What is the SMILES notation for N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine?

The canonical SMILES for N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine is CC(C)OCCN(CCPCCC(OC(C)C)OC(C)C)CCPCCC(OC(C)C)OC(C)C.

What is the InChIKey of N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine?

The InChIKey is BKCATERYRVLZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H59NO5P2/c1-21(2)29-16-13-28(14-19-34-17-11-26(30-22(3)4)31-23(5)6)15-20-35-18-12-27(32-24(7)8)33-25(9)10/h21-27,34-35H,11-20H2,1-10H3.

What are the key properties of N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine?

N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine has a molecular weight of 539.72 g/mol, XLogP of 6.20, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[2-[3,3-di(propan-2-yloxy)propylphosphanyl]ethyl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 87358847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).