2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate

C29H63N2O5P — CID 91068924

IUPAC2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN(C)CC)N(C)CC
InChIInChI=1S/C29H63N2O5P/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-34-27-29(31(5)8-3)28-36-37(32,33)35-26-24-30(4)7-2/h29H,6-28H2,1-5H3,(H,32,33)
InChIKeyTXDSLOAJFDKWGD-UHFFFAOYSA-N
MW550.81 g/mol
LogP7.67
Rot. Bonds29

About 2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate

2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 91068924) has the molecular formula C29H63N2O5P and a molecular weight of 550.81 g/mol. Its IUPAC name is 2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID91068924
Molecular FormulaC29H63N2O5P
Molecular Weight550.81 g/mol
Exact Mass550.45
IUPAC Name2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN(C)CC)N(C)CC
InChIInChI=1S/C29H63N2O5P/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-34-27-29(31(5)8-3)28-36-37(32,33)35-26-24-30(4)7-2/h29H,6-28H2,1-5H3,(H,32,33)
InChIKeyTXDSLOAJFDKWGD-UHFFFAOYSA-N
XLogP7.67
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.81
LogP ≤ 57.67
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

2-[ethyl(methyl)amino]ethyl 15-methylhexadecyl hydrogen phosphate
CID 121391964
2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate
CID 98047037
[3-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] 2-methoxydodecanoate
CID 59083635
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
9-[1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl]oxy-9-oxononanoic acid
CID 59539958
3-[4-aminobutyl(methyl)amino]propyl [2-(ethoxymethoxy)-3-hexadecoxypropyl] hydrogen phosphate
CID 166889627
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
hexyl nonyl hydrogen phosphate
CID 23169649
2-aminoethyl [(2R)-3-dodecoxy-2-hydroxypropyl] hydrogen phosphate
CID 163410356
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
The IUPAC name of 2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate (CID 91068924) is 2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for 2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
The canonical SMILES for 2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN(C)CC)N(C)CC.
What is the InChIKey of 2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is TXDSLOAJFDKWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H63N2O5P/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-34-27-29(31(5)8-3)28-36-37(32,33)35-26-24-30(4)7-2/h29H,6-28H2,1-5H3,(H,32,33).
What are the key properties of 2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate?
2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 550.81 g/mol, XLogP of 7.67, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methyl)amino]ethyl [2-[ethyl(methyl)amino]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 91068924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).