5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine

C24H53NO5P2 — CID 87358370

IUPAC5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine
SMILESCCCOC(CCN)(CCPCCC(OCC)OCC)CCPCCC(OCC)OCC
InChIInChI=1S/C24H53NO5P2/c1-6-17-30-24(13-16-25,14-20-31-18-11-22(26-7-2)27-8-3)15-21-32-19-12-23(28-9-4)29-10-5/h22-23,31-32H,6-21,25H2,1-5H3
InChIKeyIBPGTABIYZCTHD-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.22
Rot. Bonds25

About 5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine

5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine (PubChem CID 87358370) has the molecular formula C24H53NO5P2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine.

Molecular Properties

Compound Name5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine
PubChem CID87358370
Molecular FormulaC24H53NO5P2
Molecular Weight497.64 g/mol
Exact Mass497.34
IUPAC Name5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine
SMILESCCCOC(CCN)(CCPCCC(OCC)OCC)CCPCCC(OCC)OCC
InChIInChI=1S/C24H53NO5P2/c1-6-17-30-24(13-16-25,14-20-31-18-11-22(26-7-2)27-8-3)15-21-32-19-12-23(28-9-4)29-10-5/h22-23,31-32H,6-21,25H2,1-5H3
InChIKeyIBPGTABIYZCTHD-UHFFFAOYSA-N
XLogP5.22
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine?
The IUPAC name of 5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine (CID 87358370) is 5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine.
What is the SMILES notation for 5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine?
The canonical SMILES for 5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine is CCCOC(CCN)(CCPCCC(OCC)OCC)CCPCCC(OCC)OCC.
What is the InChIKey of 5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine?
The InChIKey is IBPGTABIYZCTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H53NO5P2/c1-6-17-30-24(13-16-25,14-20-31-18-11-22(26-7-2)27-8-3)15-21-32-19-12-23(28-9-4)29-10-5/h22-23,31-32H,6-21,25H2,1-5H3.
What are the key properties of 5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine?
5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine has a molecular weight of 497.64 g/mol, XLogP of 5.22, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-diethoxypropylphosphanyl)-3-[2-(3,3-diethoxypropylphosphanyl)ethyl]-3-propoxypentan-1-amine is sourced from PubChem (CID 87358370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).