2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate

C22H48NO6P — CID 24802202

IUPAC2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC
InChIInChI=1S/C22H48NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-20-22(26-2)21-29-30(24,25)28-19-17-23/h22H,3-21,23H2,1-2H3,(H,24,25)
InChIKeyKJXDBGZJPYQRMK-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.59
Rot. Bonds24

About 2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate

2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate (PubChem CID 24802202) has the molecular formula C22H48NO6P and a molecular weight of 453.60 g/mol. Its IUPAC name is 2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
PubChem CID24802202
Molecular FormulaC22H48NO6P
Molecular Weight453.60 g/mol
Exact Mass453.32
IUPAC Name2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC
InChIInChI=1S/C22H48NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-20-22(26-2)21-29-30(24,25)28-19-17-23/h22H,3-21,23H2,1-2H3,(H,24,25)
InChIKeyKJXDBGZJPYQRMK-UHFFFAOYSA-N
XLogP5.59
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.59
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 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
[(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
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate
CID 138294492
[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
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate
CID 75957909
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52925012
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate
CID 138217230
methyl 5-[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl]oxypentanoate
CID 88909302

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate?
The IUPAC name of 2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate (CID 24802202) is 2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate?
The canonical SMILES for 2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC.
What is the InChIKey of 2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate?
The InChIKey is KJXDBGZJPYQRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-20-22(26-2)21-29-30(24,25)28-19-17-23/h22H,3-21,23H2,1-2H3,(H,24,25).
What are the key properties of 2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate?
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate has a molecular weight of 453.60 g/mol, XLogP of 5.59, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate is sourced from PubChem (CID 24802202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).