(2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate

C28H59N2O6P — CID 70481206

IUPAC(2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN1CCNCC1)OC
InChIInChI=1S/C28H59N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-34-26-28(33-2)27-36-37(31,32)35-25-23-30-21-19-29-20-22-30/h28-29H,3-27H2,1-2H3,(H,31,32)
InChIKeyOHWXACSJTUIEQN-UHFFFAOYSA-N
MW550.76 g/mol
LogP6.32
Rot. Bonds27

About (2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate

(2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate (PubChem CID 70481206) has the molecular formula C28H59N2O6P and a molecular weight of 550.76 g/mol. Its IUPAC name is (2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate.

Molecular Properties

Compound Name(2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate
PubChem CID70481206
Molecular FormulaC28H59N2O6P
Molecular Weight550.76 g/mol
Exact Mass550.41
IUPAC Name(2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN1CCNCC1)OC
InChIInChI=1S/C28H59N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-34-26-28(33-2)27-36-37(31,32)35-25-23-30-21-19-29-20-22-30/h28-29H,3-27H2,1-2H3,(H,31,32)
InChIKeyOHWXACSJTUIEQN-UHFFFAOYSA-N
XLogP6.32
TPSA89.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate
CID 70480979
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
hexadecyl 2-pyrrolidin-1-ylethyl hydrogen phosphate
CID 23641768
[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate
CID 98047054
2-[bis(2-chloroethyl)amino]ethyl [(2R)-2-methoxy-3-octadecoxypropyl] hydrogen phosphate
CID 98047037
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
2-[(2-chloroacetyl)amino]ethyl (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 88685812
2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
CID 10323811
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791
(2-methoxy-3-nonadec-9-enoxypropyl) 2-(methylamino)ethyl hydrogen phosphate
CID 54092306
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate?
The IUPAC name of (2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate (CID 70481206) is (2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate.
What is the SMILES notation for (2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate?
The canonical SMILES for (2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN1CCNCC1)OC.
What is the InChIKey of (2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate?
The InChIKey is OHWXACSJTUIEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59N2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-34-26-28(33-2)27-36-37(31,32)35-25-23-30-21-19-29-20-22-30/h28-29H,3-27H2,1-2H3,(H,31,32).
What are the key properties of (2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate?
(2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate has a molecular weight of 550.76 g/mol, XLogP of 6.32, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-octadecoxypropyl) 2-piperazin-1-ylethyl hydrogen phosphate is sourced from PubChem (CID 70481206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).