2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate

C25H54NO6P — CID 175554203

IUPAC2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
SMILESCCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCCCCCCC
InChIInChI=1S/C25H54NO6P/c1-3-5-7-9-11-13-15-17-20-29-23-25(24-32-33(27,28)31-22-19-26)30-21-18-16-14-12-10-8-6-4-2/h25H,3-24,26H2,1-2H3,(H,27,28)
InChIKeyXNYBTRRDRDPQMK-UHFFFAOYSA-N
MW495.68 g/mol
LogP6.76
Rot. Bonds27

About 2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate

2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate (PubChem CID 175554203) has the molecular formula C25H54NO6P and a molecular weight of 495.68 g/mol. Its IUPAC name is 2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
PubChem CID175554203
Molecular FormulaC25H54NO6P
Molecular Weight495.68 g/mol
Exact Mass495.37
IUPAC Name2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
SMILESCCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCCCCCCC
InChIInChI=1S/C25H54NO6P/c1-3-5-7-9-11-13-15-17-20-29-23-25(24-32-33(27,28)31-22-19-26)30-21-18-16-14-12-10-8-6-4-2/h25H,3-24,26H2,1-2H3,(H,27,28)
InChIKeyXNYBTRRDRDPQMK-UHFFFAOYSA-N
XLogP6.76
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.68
LogP ≤ 56.76
H-Bond Donors ≤ 52
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

2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl [(2R)-3-dodecoxy-2-hex-5-enoxypropyl] hydrogen phosphate
CID 87317256
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
CID 88909302
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920722
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
CID 175639671
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 86289571
2-aminoethyl [(2R)-3-dodecoxy-2-hydroxypropyl] hydrogen phosphate
CID 163410356
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] propanoate
CID 138141937
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate
CID 138299054
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
CID 138279900

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate?
The IUPAC name of 2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate (CID 175554203) is 2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate?
The canonical SMILES for 2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate is CCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate?
The InChIKey is XNYBTRRDRDPQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54NO6P/c1-3-5-7-9-11-13-15-17-20-29-23-25(24-32-33(27,28)31-22-19-26)30-21-18-16-14-12-10-8-6-4-2/h25H,3-24,26H2,1-2H3,(H,27,28).
What are the key properties of 2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate?
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate has a molecular weight of 495.68 g/mol, XLogP of 6.76, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate is sourced from PubChem (CID 175554203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).