2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid

C50H102ClN2O6P — CID 167224243

About 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid

2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid (PubChem CID 167224243) has the molecular formula C50H102ClN2O6P and a molecular weight of 893.80 g/mol. Its IUPAC name is 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid
• PubChem CID: 167224243
• Molecular Formula: C50H102ClN2O6P
• Molecular Weight: 893.80 g/mol
• Exact Mass: 892.72
• IUPAC Name: 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid
• SMILES: CCCCCCCCCCCCN(CCCl)CCCCCCCCCC(=O)OCCOCCCCCCCCCCN(CCCCCCCCCCCC)CCP(=O)(O)O
• InChI: InChI=1S/C50H102ClN2O6P/c1-3-5-7-9-11-13-15-21-27-33-40-52(44-39-51)41-34-28-24-19-20-26-32-38-50(54)59-48-47-58-46-37-31-25-18-17-23-30-36-43-53(45-49-60(55,56)57)42-35-29-22-16-14-12-10-8-6-4-2/h3-49H2,1-2H3,(H2,55,56,57)
• InChIKey: QOVIRXPCMRDKAO-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.80
LogP ≤ 5	14.65
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid?

The IUPAC name of 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid (CID 167224243) is 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid.

What is the SMILES notation for 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid?

The canonical SMILES for 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid is CCCCCCCCCCCCN(CCCl)CCCCCCCCCC(=O)OCCOCCCCCCCCCCN(CCCCCCCCCCCC)CCP(=O)(O)O.

What is the InChIKey of 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid?

The InChIKey is QOVIRXPCMRDKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H102ClN2O6P/c1-3-5-7-9-11-13-15-21-27-33-40-52(44-39-51)41-34-28-24-19-20-26-32-38-50(54)59-48-47-58-46-37-31-25-18-17-23-30-36-43-53(45-49-60(55,56)57)42-35-29-22-16-14-12-10-8-6-4-2/h3-49H2,1-2H3,(H2,55,56,57).

What are the key properties of 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid?

2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid has a molecular weight of 893.80 g/mol, XLogP of 14.65, 51 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethoxy]decyl-dodecylamino]ethylphosphonic acid is sourced from PubChem (CID 167224243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).