3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate

C26H57N2O4P — CID 171750161

IUPAC3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate
SMILESCCCCCCCCCCCN(CCCOP(=O)(OCC)OCC)CCCN(C)CCCC
InChIInChI=1S/C26H57N2O4P/c1-6-10-12-13-14-15-16-17-18-23-28(24-19-22-27(5)21-11-7-2)25-20-26-32-33(29,30-8-3)31-9-4/h6-26H2,1-5H3
InChIKeyKQXIIMKGOPQTRI-UHFFFAOYSA-N
MW492.73 g/mol
LogP7.53
Rot. Bonds26

About 3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate

3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate (PubChem CID 171750161) has the molecular formula C26H57N2O4P and a molecular weight of 492.73 g/mol. Its IUPAC name is 3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate.

Molecular Properties

Compound Name3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate
PubChem CID171750161
Molecular FormulaC26H57N2O4P
Molecular Weight492.73 g/mol
Exact Mass492.41
IUPAC Name3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate
SMILESCCCCCCCCCCCN(CCCOP(=O)(OCC)OCC)CCCN(C)CCCC
InChIInChI=1S/C26H57N2O4P/c1-6-10-12-13-14-15-16-17-18-23-28(24-19-22-27(5)21-11-7-2)25-20-26-32-33(29,30-8-3)31-9-4/h6-26H2,1-5H3
InChIKeyKQXIIMKGOPQTRI-UHFFFAOYSA-N
XLogP7.53
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-[3-[butyl(methyl)amino]propyl-tridecylamino]propyl diethyl phosphate
CID 171750137
azane;didodecyl ethyl phosphate
CID 170436215
3-[butyl(pentyl)amino]propyl dipropan-2-yl phosphate
CID 171750182
dodecyl dioctyl phosphate
CID 57134013
5-diethoxyphosphoryloxypentyl diethyl phosphate
CID 23412798
diheptyl hexyl phosphate
CID 175578950
2-(dimethylamino)ethyl ditetradecyl phosphate
CID 170237074
N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine
CID 91145373
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
ethyl iodomethyl octyl phosphate
CID 88723495
7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089
12-(dihexadecylamino)dodecyl dihydrogen phosphate
CID 19435872

Frequently Asked Questions

What is the IUPAC name of 3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate?
The IUPAC name of 3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate (CID 171750161) is 3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate.
What is the SMILES notation for 3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate?
The canonical SMILES for 3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate is CCCCCCCCCCCN(CCCOP(=O)(OCC)OCC)CCCN(C)CCCC.
What is the InChIKey of 3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate?
The InChIKey is KQXIIMKGOPQTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H57N2O4P/c1-6-10-12-13-14-15-16-17-18-23-28(24-19-22-27(5)21-11-7-2)25-20-26-32-33(29,30-8-3)31-9-4/h6-26H2,1-5H3.
What are the key properties of 3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate?
3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate has a molecular weight of 492.73 g/mol, XLogP of 7.53, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[butyl(methyl)amino]propyl-undecylamino]propyl diethyl phosphate is sourced from PubChem (CID 171750161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).