4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine

C27H59NO5P2 — CID 123414810

IUPAC4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
SMILESCCCOC(CCPCCC(CN)(CCPCCC(OCCC)OCCC)OC(C)C)OCCC
InChIInChI=1S/C27H59NO5P2/c1-7-15-29-25(30-16-8-2)11-19-34-21-13-27(23-28,33-24(5)6)14-22-35-20-12-26(31-17-9-3)32-18-10-4/h24-26,34-35H,7-23,28H2,1-6H3
InChIKeySUDURTXUBKGLKS-UHFFFAOYSA-N
MW539.72 g/mol
LogP6.38
Rot. Bonds27

About 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine

4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine (PubChem CID 123414810) has the molecular formula C27H59NO5P2 and a molecular weight of 539.72 g/mol. Its IUPAC name is 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine.

Molecular Properties

Compound Name4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
PubChem CID123414810
Molecular FormulaC27H59NO5P2
Molecular Weight539.72 g/mol
Exact Mass539.39
IUPAC Name4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine
SMILESCCCOC(CCPCCC(CN)(CCPCCC(OCCC)OCCC)OC(C)C)OCCC
InChIInChI=1S/C27H59NO5P2/c1-7-15-29-25(30-16-8-2)11-19-34-21-13-27(23-28,33-24(5)6)14-22-35-20-12-26(31-17-9-3)32-18-10-4/h24-26,34-35H,7-23,28H2,1-6H3
InChIKeySUDURTXUBKGLKS-UHFFFAOYSA-N
XLogP6.38
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.38
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 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine?
The IUPAC name of 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine (CID 123414810) is 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine.
What is the SMILES notation for 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine?
The canonical SMILES for 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine is CCCOC(CCPCCC(CN)(CCPCCC(OCCC)OCCC)OC(C)C)OCCC.
What is the InChIKey of 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine?
The InChIKey is SUDURTXUBKGLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H59NO5P2/c1-7-15-29-25(30-16-8-2)11-19-34-21-13-27(23-28,33-24(5)6)14-22-35-20-12-26(31-17-9-3)32-18-10-4/h24-26,34-35H,7-23,28H2,1-6H3.
What are the key properties of 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine?
4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine has a molecular weight of 539.72 g/mol, XLogP of 6.38, 27 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dipropoxypropylphosphanyl)-2-[2-(3,3-dipropoxypropylphosphanyl)ethyl]-2-propan-2-yloxybutan-1-amine is sourced from PubChem (CID 123414810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).