amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium

C22H50N2O3P+ — CID 121391987

IUPACamino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(N)CCCP(=O)(OCC)OCC
InChIInChI=1S/C22H50N2O3P/c1-5-8-9-10-11-12-13-14-15-16-17-18-20-24(4,23)21-19-22-28(25,26-6-2)27-7-3/h5-23H2,1-4H3/q+1
InChIKeyAQIDEBBQUMORPW-UHFFFAOYSA-N
MW421.63 g/mol
LogP6.66
Rot. Bonds21

About amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium

amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium (PubChem CID 121391987) has the molecular formula C22H50N2O3P+ and a molecular weight of 421.63 g/mol. Its IUPAC name is amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium.

Molecular Properties

Compound Nameamino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium
PubChem CID121391987
Molecular FormulaC22H50N2O3P+
Molecular Weight421.63 g/mol
Exact Mass421.36
IUPAC Nameamino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium
SMILESCCCCCCCCCCCCCC[N+](C)(N)CCCP(=O)(OCC)OCC
InChIInChI=1S/C22H50N2O3P/c1-5-8-9-10-11-12-13-14-15-16-17-18-20-24(4,23)21-19-22-28(25,26-6-2)27-7-3/h5-23H2,1-4H3/q+1
InChIKeyAQIDEBBQUMORPW-UHFFFAOYSA-N
XLogP6.66
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-diethoxyphosphorylpropyl-hexadecyl-dimethylazanium;ethane
CID 145097741
1-diethoxyphosphoryldecane
CID 2773697
1-diethoxyphosphorylundecane
CID 57360026
3-diethoxyphosphorylpropyl-hexadecyl-methylazanium;methanol
CID 145097586
1-[ethoxy(methoxy)phosphoryl]butane
CID 86081258
1-dioctoxyphosphoryldecane
CID 141369437
1-didecoxyphosphoryltetradecane
CID 151616748
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589
1-dihexoxyphosphoryltetradecane
CID 151638840
1-[butyl(pentoxy)phosphoryl]oxypentadecane
CID 91716553
1-[butyl(hexoxy)phosphoryl]oxyhexadecane
CID 91716578
1-diheptoxyphosphoryloctadecane
CID 153322672

Frequently Asked Questions

What is the IUPAC name of amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium?
The IUPAC name of amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium (CID 121391987) is amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium.
What is the SMILES notation for amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium?
The canonical SMILES for amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium is CCCCCCCCCCCCCC[N+](C)(N)CCCP(=O)(OCC)OCC.
What is the InChIKey of amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium?
The InChIKey is AQIDEBBQUMORPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H50N2O3P/c1-5-8-9-10-11-12-13-14-15-16-17-18-20-24(4,23)21-19-22-28(25,26-6-2)27-7-3/h5-23H2,1-4H3/q+1.
What are the key properties of amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium?
amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium has a molecular weight of 421.63 g/mol, XLogP of 6.66, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium is sourced from PubChem (CID 121391987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).