[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H86NO6P — CID 177397477

IUPAC[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCO[C@H](COCCCCCCCCCCCCCC(C)C)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C41H86NO6P/c1-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-36-46-41(39-48-49(43,44)47-37-34-42(4,5)6)38-45-35-31-28-25-22-19-17-18-21-24-27-30-33-40(2)3/h40-41H,7-39H2,1-6H3/t41-/m1/s1
InChIKeyYSVUYICLHJAADR-VQJSHJPSSA-N
MW720.11 g/mol
LogP11.80
Rot. Bonds40

About [(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 177397477) has the molecular formula C41H86NO6P and a molecular weight of 720.11 g/mol. Its IUPAC name is [(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID177397477
Molecular FormulaC41H86NO6P
Molecular Weight720.11 g/mol
Exact Mass719.62
IUPAC Name[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCO[C@H](COCCCCCCCCCCCCCC(C)C)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C41H86NO6P/c1-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-36-46-41(39-48-49(43,44)47-37-34-42(4,5)6)38-45-35-31-28-25-22-19-17-18-21-24-27-30-33-40(2)3/h40-41H,7-39H2,1-6H3/t41-/m1/s1
InChIKeyYSVUYICLHJAADR-VQJSHJPSSA-N
XLogP11.80
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.11
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate
CID 10676460
[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10818929

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 177397477) is [(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCO[C@H](COCCCCCCCCCCCCCC(C)C)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YSVUYICLHJAADR-VQJSHJPSSA-N. The full InChI is InChI=1S/C41H86NO6P/c1-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-36-46-41(39-48-49(43,44)47-37-34-42(4,5)6)38-45-35-31-28-25-22-19-17-18-21-24-27-30-33-40(2)3/h40-41H,7-39H2,1-6H3/t41-/m1/s1.
What are the key properties of [(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 720.11 g/mol, XLogP of 11.80, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 177397477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).