[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H80NO10P — CID 169445755

IUPAC[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C41H80NO10P/c1-5-6-7-8-9-10-11-13-17-20-23-26-29-32-40(45)49-36-38(37-51-53(47,48)50-35-34-42(2,3)4)52-41(46)33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-39(43)44/h38H,5-37H2,1-4H3,(H-,43,44,47,48)/t38-/m1/s1
InChIKeyNSZDYSRABTZASQ-KXQOOQHDSA-N
MW778.06 g/mol
LogP10.07
Rot. Bonds40

About [(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 169445755) has the molecular formula C41H80NO10P and a molecular weight of 778.06 g/mol. Its IUPAC name is [(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID169445755
Molecular FormulaC41H80NO10P
Molecular Weight778.06 g/mol
Exact Mass777.55
IUPAC Name[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C41H80NO10P/c1-5-6-7-8-9-10-11-13-17-20-23-26-29-32-40(45)49-36-38(37-51-53(47,48)50-35-34-42(2,3)4)52-41(46)33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-39(43)44/h38H,5-37H2,1-4H3,(H-,43,44,47,48)/t38-/m1/s1
InChIKeyNSZDYSRABTZASQ-KXQOOQHDSA-N
XLogP10.07
TPSA148.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.06
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 59423085
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104
(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 169445755) is [(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of [(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NSZDYSRABTZASQ-KXQOOQHDSA-N. The full InChI is InChI=1S/C41H80NO10P/c1-5-6-7-8-9-10-11-13-17-20-23-26-29-32-40(45)49-36-38(37-51-53(47,48)50-35-34-42(2,3)4)52-41(46)33-30-27-24-21-18-15-12-14-16-19-22-25-28-31-39(43)44/h38H,5-37H2,1-4H3,(H-,43,44,47,48)/t38-/m1/s1.
What are the key properties of [(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 778.06 g/mol, XLogP of 10.07, 40 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 169445755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).