2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid

C32H39N2O4P3 — CID 15554387

IUPAC2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid
SMILESO=P(O)(O)CCNCCOCCN(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H39N2O4P3/c35-41(36,37)26-22-33-21-24-38-25-23-34(27-39(29-13-5-1-6-14-29)30-15-7-2-8-16-30)28-40(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,33H,21-28H2,(H2,35,36,37)
InChIKeyCSFMWOMAZLPIKU-UHFFFAOYSA-N
MW608.60 g/mol
LogP4.25
Rot. Bonds17

About 2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid

2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid (PubChem CID 15554387) has the molecular formula C32H39N2O4P3 and a molecular weight of 608.60 g/mol. Its IUPAC name is 2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid
PubChem CID15554387
Molecular FormulaC32H39N2O4P3
Molecular Weight608.60 g/mol
Exact Mass608.21
IUPAC Name2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid
SMILESO=P(O)(O)CCNCCOCCN(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H39N2O4P3/c35-41(36,37)26-22-33-21-24-38-25-23-34(27-39(29-13-5-1-6-14-29)30-15-7-2-8-16-30)28-40(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,33H,21-28H2,(H2,35,36,37)
InChIKeyCSFMWOMAZLPIKU-UHFFFAOYSA-N
XLogP4.25
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.60
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid?
The IUPAC name of 2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid (CID 15554387) is 2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid.
What is the SMILES notation for 2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid?
The canonical SMILES for 2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid is O=P(O)(O)CCNCCOCCN(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid?
The InChIKey is CSFMWOMAZLPIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N2O4P3/c35-41(36,37)26-22-33-21-24-38-25-23-34(27-39(29-13-5-1-6-14-29)30-15-7-2-8-16-30)28-40(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-20,33H,21-28H2,(H2,35,36,37).
What are the key properties of 2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid?
2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid has a molecular weight of 608.60 g/mol, XLogP of 4.25, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[bis(diphenylphosphanylmethyl)amino]ethoxy]ethylamino]ethylphosphonic acid is sourced from PubChem (CID 15554387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).