[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H88NO7P — CID 10818929

IUPAC[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(C)CCCCCCCCCCCCCC
InChIInChI=1S/C43H88NO7P/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37-48-39-42(40-50-52(46,47)49-38-36-44(4,5)6)51-43(45)35-34-41(3)33-31-29-27-25-23-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3/t41?,42-/m0/s1
InChIKeyZAACGZALWCKOLJ-QWRJABQPSA-N
MW762.15 g/mol
LogP12.11
Rot. Bonds41

About [(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10818929) has the molecular formula C43H88NO7P and a molecular weight of 762.15 g/mol. Its IUPAC name is [(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10818929
Molecular FormulaC43H88NO7P
Molecular Weight762.15 g/mol
Exact Mass761.63
IUPAC Name[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(C)CCCCCCCCCCCCCC
InChIInChI=1S/C43H88NO7P/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37-48-39-42(40-50-52(46,47)49-38-36-44(4,5)6)51-43(45)35-34-41(3)33-31-29-27-25-23-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3/t41?,42-/m0/s1
InChIKeyZAACGZALWCKOLJ-QWRJABQPSA-N
XLogP12.11
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.15
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze [(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165230799
(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165300620
(2-pentacosanoyloxy-3-pentacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165194878
(3-hexacosoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165286724
(2-tetracosanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165187680
[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87401997
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444
(3-decoxy-2-heptacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165235679
(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165282531
(2-heptadecanoyloxy-3-hexacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165212420
(2-decanoyloxy-3-tetracosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165258515

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 10818929) is [(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(C)CCCCCCCCCCCCCC.
What is the InChIKey of [(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZAACGZALWCKOLJ-QWRJABQPSA-N. The full InChI is InChI=1S/C43H88NO7P/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37-48-39-42(40-50-52(46,47)49-38-36-44(4,5)6)51-43(45)35-34-41(3)33-31-29-27-25-23-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3/t41?,42-/m0/s1.
What are the key properties of [(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 762.15 g/mol, XLogP of 12.11, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10818929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).