2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate

C37H78NO6P — CID 4124837

IUPAC2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40)
InChIKeyUXDBPOWEWOXJCE-UHFFFAOYSA-N
MW664.01 g/mol
LogP11.44
Rot. Bonds39

About 2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate

2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate (PubChem CID 4124837) has the molecular formula C37H78NO6P and a molecular weight of 664.01 g/mol. Its IUPAC name is 2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate.

Molecular Properties

Compound Name2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
PubChem CID4124837
Molecular FormulaC37H78NO6P
Molecular Weight664.01 g/mol
Exact Mass663.56
IUPAC Name2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40)
InChIKeyUXDBPOWEWOXJCE-UHFFFAOYSA-N
XLogP11.44
TPSA100.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.01
LogP ≤ 511.44
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-didecoxypropyl hydrogen phosphate
CID 175554203
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-dihexadecoxypropyl hydrogen phosphate?
The IUPAC name of 2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate (CID 4124837) is 2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate.
What is the SMILES notation for 2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate?
The canonical SMILES for 2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate?
The InChIKey is UXDBPOWEWOXJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78NO6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-41-35-37(36-44-45(39,40)43-34-31-38)42-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,38H2,1-2H3,(H,39,40).
What are the key properties of 2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate?
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate has a molecular weight of 664.01 g/mol, XLogP of 11.44, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate is sourced from PubChem (CID 4124837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).