3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium

C32H71N2O6P2+ — CID 144901195

IUPAC3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCN(CP(=O)(OC)OCC)CP(=O)(OCC)OCC
InChIInChI=1S/C32H71N2O6P2/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-34(5,6)30-27-28-33(31-41(35,37-7)38-9-2)32-42(36,39-10-3)40-11-4/h8-32H2,1-7H3/q+1
InChIKeyOKYQZVSZZUOUTK-UHFFFAOYSA-N
MW641.88 g/mol
LogP10.07
Rot. Bonds32

About 3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium

3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium (PubChem CID 144901195) has the molecular formula C32H71N2O6P2+ and a molecular weight of 641.88 g/mol. Its IUPAC name is 3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium.

Molecular Properties

Compound Name3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium
PubChem CID144901195
Molecular FormulaC32H71N2O6P2+
Molecular Weight641.88 g/mol
Exact Mass641.48
IUPAC Name3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCN(CP(=O)(OC)OCC)CP(=O)(OCC)OCC
InChIInChI=1S/C32H71N2O6P2/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-34(5,6)30-27-28-33(31-41(35,37-7)38-9-2)32-42(36,39-10-3)40-11-4/h8-32H2,1-7H3/q+1
InChIKeyOKYQZVSZZUOUTK-UHFFFAOYSA-N
XLogP10.07
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.88
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
N'-[[ethoxy(methoxy)phosphoryl]methyl]-N'-[[ethoxy(propyl)phosphoryl]methyl]-N,N-dimethylpropane-1,3-diamine
CID 118933959
3-[bis(2-phosphonoethyl)amino]propyl-dimethyl-octadecylazanium
CID 90364609
dimethyl(dioctadecyl)azanium phosphate
CID 22751703
tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605
amino-(3-diethoxyphosphorylpropyl)-methyl-tetradecylazanium
CID 121391987
dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
CID 167611622
hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
CID 167589722
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819

Frequently Asked Questions

What is the IUPAC name of 3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium?
The IUPAC name of 3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium (CID 144901195) is 3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium.
What is the SMILES notation for 3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium?
The canonical SMILES for 3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCN(CP(=O)(OC)OCC)CP(=O)(OCC)OCC.
What is the InChIKey of 3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium?
The InChIKey is OKYQZVSZZUOUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H71N2O6P2/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-34(5,6)30-27-28-33(31-41(35,37-7)38-9-2)32-42(36,39-10-3)40-11-4/h8-32H2,1-7H3/q+1.
What are the key properties of 3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium?
3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium has a molecular weight of 641.88 g/mol, XLogP of 10.07, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethoxyphosphorylmethyl-[[ethoxy(methoxy)phosphoryl]methyl]amino]propyl-dimethyl-octadecylazanium is sourced from PubChem (CID 144901195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).