[4-(dioctylamino)butylamino]phosphonic acid

C20H45N2O3P — CID 58601813

IUPAC[4-(dioctylamino)butylamino]phosphonic acid
SMILESCCCCCCCCN(CCCCCCCC)CCCCNP(=O)(O)O
InChIInChI=1S/C20H45N2O3P/c1-3-5-7-9-11-14-18-22(19-15-12-10-8-6-4-2)20-16-13-17-21-26(23,24)25/h3-20H2,1-2H3,(H3,21,23,24,25)
InChIKeyUXAKUUZCYMXVBG-UHFFFAOYSA-N
MW392.57 g/mol
LogP5.47
Rot. Bonds20

About [4-(dioctylamino)butylamino]phosphonic acid

[4-(dioctylamino)butylamino]phosphonic acid (PubChem CID 58601813) has the molecular formula C20H45N2O3P and a molecular weight of 392.57 g/mol. Its IUPAC name is [4-(dioctylamino)butylamino]phosphonic acid.

Molecular Properties

Compound Name[4-(dioctylamino)butylamino]phosphonic acid
PubChem CID58601813
Molecular FormulaC20H45N2O3P
Molecular Weight392.57 g/mol
Exact Mass392.32
IUPAC Name[4-(dioctylamino)butylamino]phosphonic acid
SMILESCCCCCCCCN(CCCCCCCC)CCCCNP(=O)(O)O
InChIInChI=1S/C20H45N2O3P/c1-3-5-7-9-11-14-18-22(19-15-12-10-8-6-4-2)20-16-13-17-21-26(23,24)25/h3-20H2,1-2H3,(H3,21,23,24,25)
InChIKeyUXAKUUZCYMXVBG-UHFFFAOYSA-N
XLogP5.47
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.57
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate
CID 173362239
N,N-dihexylhexan-1-amine;sulfuric acid
CID 172853690
N,N-dioctyloctan-1-amine;N-octyloctan-1-amine
CID 87111202
N,N-dioctyloctan-1-amine;trihydroxy(sulfanylidene)-λ5-phosphane
CID 175487759
bis(N,N-dihexylhexan-1-amine);sulfuric acid
CID 71357248
nonakis(N,N-dibutylbutan-1-amine);phosphoric acid
CID 173155970
N,N'-didodecyl-N,N'-dioctylhexane-1,6-diamine
CID 154294870
N,N-dioctyloctan-1-amine
CID 14227
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N-docosyl-N-icosyldocosan-1-amine
CID 23464225
N,N-dihexyloctan-1-amine
CID 21418080

Frequently Asked Questions

What is the IUPAC name of [4-(dioctylamino)butylamino]phosphonic acid?
The IUPAC name of [4-(dioctylamino)butylamino]phosphonic acid (CID 58601813) is [4-(dioctylamino)butylamino]phosphonic acid.
What is the SMILES notation for [4-(dioctylamino)butylamino]phosphonic acid?
The canonical SMILES for [4-(dioctylamino)butylamino]phosphonic acid is CCCCCCCCN(CCCCCCCC)CCCCNP(=O)(O)O.
What is the InChIKey of [4-(dioctylamino)butylamino]phosphonic acid?
The InChIKey is UXAKUUZCYMXVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H45N2O3P/c1-3-5-7-9-11-14-18-22(19-15-12-10-8-6-4-2)20-16-13-17-21-26(23,24)25/h3-20H2,1-2H3,(H3,21,23,24,25).
What are the key properties of [4-(dioctylamino)butylamino]phosphonic acid?
[4-(dioctylamino)butylamino]phosphonic acid has a molecular weight of 392.57 g/mol, XLogP of 5.47, 20 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dioctylamino)butylamino]phosphonic acid is sourced from PubChem (CID 58601813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).