1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine

C22H48NO3P — CID 138983005

IUPAC1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)C(CCCCC)P(=O)(OCC)OCC
InChIInChI=1S/C22H48NO3P/c1-6-11-14-17-20-23(21-18-15-12-7-2)22(19-16-13-8-3)27(24,25-9-4)26-10-5/h22H,6-21H2,1-5H3
InChIKeyYYKKEXJOYKCCJA-UHFFFAOYSA-N
MW405.60 g/mol
LogP7.62
Rot. Bonds20

About 1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine

1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine (PubChem CID 138983005) has the molecular formula C22H48NO3P and a molecular weight of 405.60 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine.

Molecular Properties

Compound Name1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine
PubChem CID138983005
Molecular FormulaC22H48NO3P
Molecular Weight405.60 g/mol
Exact Mass405.34
IUPAC Name1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)C(CCCCC)P(=O)(OCC)OCC
InChIInChI=1S/C22H48NO3P/c1-6-11-14-17-20-23(21-18-15-12-7-2)22(19-16-13-8-3)27(24,25-9-4)26-10-5/h22H,6-21H2,1-5H3
InChIKeyYYKKEXJOYKCCJA-UHFFFAOYSA-N
XLogP7.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.60
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine?
The IUPAC name of 1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine (CID 138983005) is 1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine.
What is the SMILES notation for 1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine?
The canonical SMILES for 1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine is CCCCCCN(CCCCCC)C(CCCCC)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine?
The InChIKey is YYKKEXJOYKCCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48NO3P/c1-6-11-14-17-20-23(21-18-15-12-7-2)22(19-16-13-8-3)27(24,25-9-4)26-10-5/h22H,6-21H2,1-5H3.
What are the key properties of 1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine?
1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine has a molecular weight of 405.60 g/mol, XLogP of 7.62, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-N,N-dihexylhexan-1-amine is sourced from PubChem (CID 138983005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).