N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate

C41H88NO6P — CID 174751487

IUPACN,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OCCCCCCCCCCCCCCCC.CCN(CC)CC
InChIInChI=1S/C35H73O6P.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-33-35(34-41-42(36,37)38)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7(5-2)6-3/h35H,3-34H2,1-2H3,(H2,36,37,38);4-6H2,1-3H3
InChIKeyJVERGRJXOHLJCE-UHFFFAOYSA-N
MW722.13 g/mol
LogP12.81
Rot. Bonds39

About N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate

N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate (PubChem CID 174751487) has the molecular formula C41H88NO6P and a molecular weight of 722.13 g/mol. Its IUPAC name is N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate.

Molecular Properties

Compound NameN,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
PubChem CID174751487
Molecular FormulaC41H88NO6P
Molecular Weight722.13 g/mol
Exact Mass721.63
IUPAC NameN,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OCCCCCCCCCCCCCCCC.CCN(CC)CC
InChIInChI=1S/C35H73O6P.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-33-35(34-41-42(36,37)38)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7(5-2)6-3/h35H,3-34H2,1-2H3,(H2,36,37,38);4-6H2,1-3H3
InChIKeyJVERGRJXOHLJCE-UHFFFAOYSA-N
XLogP12.81
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.13
LogP ≤ 512.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
N,N-diethylethanamine;2,3-dihexadecoxypropan-1-ol
CID 172690402
1-(3-dichlorophosphoryloxy-2-hexoxypropoxy)hexane
CID 10738337
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
[(2S)-2-decoxy-3-dodecylsulfanylpropyl] dihydrogen phosphate
CID 59819538
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate?
The IUPAC name of N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate (CID 174751487) is N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate.
What is the SMILES notation for N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate?
The canonical SMILES for N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)O)OCCCCCCCCCCCCCCCC.CCN(CC)CC.
What is the InChIKey of N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate?
The InChIKey is JVERGRJXOHLJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H73O6P.C6H15N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-33-35(34-41-42(36,37)38)40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-4-7(5-2)6-3/h35H,3-34H2,1-2H3,(H2,36,37,38);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate?
N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate has a molecular weight of 722.13 g/mol, XLogP of 12.81, 39 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate is sourced from PubChem (CID 174751487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).