1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate

C31H64NO6P — CID 143491076

IUPAC1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC1(COP(=O)(O)OC(CC)CCN(C)C)CCCO1
InChIInChI=1S/C31H64NO6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-28-31(24-22-27-36-31)29-37-39(33,34)38-30(6-2)23-25-32(3)4/h30H,5-29H2,1-4H3,(H,33,34)
InChIKeyLKEFTJQHIJDIOO-UHFFFAOYSA-N
MW577.83 g/mol
LogP8.68
Rot. Bonds28

About 1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate

1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 143491076) has the molecular formula C31H64NO6P and a molecular weight of 577.83 g/mol. Its IUPAC name is 1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID143491076
Molecular FormulaC31H64NO6P
Molecular Weight577.83 g/mol
Exact Mass577.45
IUPAC Name1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC1(COP(=O)(O)OC(CC)CCN(C)C)CCCO1
InChIInChI=1S/C31H64NO6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-28-31(24-22-27-36-31)29-37-39(33,34)38-30(6-2)23-25-32(3)4/h30H,5-29H2,1-4H3,(H,33,34)
InChIKeyLKEFTJQHIJDIOO-UHFFFAOYSA-N
XLogP8.68
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.83
LogP ≤ 58.68
H-Bond Donors ≤ 51
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

[1-hydroxy-2-[hydroxy-[[2-(octadecoxymethyl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]-trimethylazanium
CID 67942327
[(2S)-2-(octadecoxymethyl)oxolan-2-yl]methanol
CID 10667755
didecan-3-yl hydrogen phosphate
CID 22497654
[(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 139843291
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
1-(dimethylamino)pentan-3-yl [2-[(2-octadecoxyphenyl)methyl]-4-oxohexyl] hydrogen phosphate
CID 57298699
pentan-3-yl propyl hydrogen phosphate
CID 151314588
1-(didecylamino)octyl undecyl hydrogen phosphate
CID 170336199
1-(didecylamino)heptyl octyl hydrogen phosphate
CID 170336134
1-(dioctylamino)nonyl nonyl hydrogen phosphate
CID 170336245
1-(dioctylamino)octyl octyl hydrogen phosphate
CID 170336085

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of 1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate (CID 143491076) is 1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for 1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for 1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC1(COP(=O)(O)OC(CC)CCN(C)C)CCCO1.
What is the InChIKey of 1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is LKEFTJQHIJDIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64NO6P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-35-28-31(24-22-27-36-31)29-37-39(33,34)38-30(6-2)23-25-32(3)4/h30H,5-29H2,1-4H3,(H,33,34).
What are the key properties of 1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate?
1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 577.83 g/mol, XLogP of 8.68, 28 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)pentan-3-yl [2-(octadecoxymethyl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 143491076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).