sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C33H64NNaO10P+ — CID 59423085

IUPACsodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O.[Na+]
InChIInChI=1S/C33H64NO10P.Na/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36;/h30H,5-29H2,1-4H3,(H-,35,36,39,40);/q;+1
InChIKeyJFUIXDGDXDSISX-UHFFFAOYSA-N
MW688.84 g/mol
LogP3.95
Rot. Bonds32

About sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 59423085) has the molecular formula C33H64NNaO10P+ and a molecular weight of 688.84 g/mol. Its IUPAC name is sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Namesodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID59423085
Molecular FormulaC33H64NNaO10P+
Molecular Weight688.84 g/mol
Exact Mass688.42
IUPAC Namesodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O.[Na+]
InChIInChI=1S/C33H64NO10P.Na/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36;/h30H,5-29H2,1-4H3,(H-,35,36,39,40);/q;+1
InChIKeyJFUIXDGDXDSISX-UHFFFAOYSA-N
XLogP3.95
TPSA148.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.84
LogP ≤ 53.95
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

[(2R)-2-(16-carboxyhexadecanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 169445755
[(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 163360586
(2-hexadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138233284
(2-docosanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138183884
[(2R)-3-heptadecanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778800
[(2R)-2-docosanoyloxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779050
(3-hexacosanoyloxy-2-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779197
[(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

Frequently Asked Questions

What is the IUPAC name of sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 59423085) is sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O.[Na+].
What is the InChIKey of sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is JFUIXDGDXDSISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64NO10P.Na/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36;/h30H,5-29H2,1-4H3,(H-,35,36,39,40);/q;+1.
What are the key properties of sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 688.84 g/mol, XLogP of 3.95, 32 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2-(8-carboxyoctanoyloxy)-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 59423085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).