2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C31H65NO7P+ — CID 138285155

IUPAC2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC
InChIInChI=1S/C31H64NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-26-36-28-30(39-31(33)24-22-11-9-7-2)29-38-40(34,35)37-27-25-32(3,4)5/h30H,6-29H2,1-5H3/p+1
InChIKeyVYTCNHNAQHHACQ-UHFFFAOYSA-O
MW594.84 g/mol
LogP8.21
Rot. Bonds30

About 2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138285155) has the molecular formula C31H65NO7P+ and a molecular weight of 594.84 g/mol. Its IUPAC name is 2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138285155
Molecular FormulaC31H65NO7P+
Molecular Weight594.84 g/mol
Exact Mass594.45
IUPAC Name2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC
InChIInChI=1S/C31H64NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-26-36-28-30(39-31(33)24-22-11-9-7-2)29-38-40(34,35)37-27-25-32(3,4)5/h30H,6-29H2,1-5H3/p+1
InChIKeyVYTCNHNAQHHACQ-UHFFFAOYSA-O
XLogP8.21
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.84
LogP ≤ 58.21
H-Bond Donors ≤ 51
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'}

Analyze 2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium 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-[(3-hexadecoxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10078942
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[hydroxy-(2-tricosanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165199305
2-[hydroxy-(2-nonadecanoyloxy-3-tetracosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165237926
2-[(3-dodecoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165223479
2-[hydroxy-(3-icosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165225841
2-[(3-docosoxy-2-octadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165181125
2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165313558
2-[(2-docosanoyloxy-3-nonoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165246489
2-[hydroxy-(3-pentacosoxy-2-tetracosanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165203064
2-[(2-docosanoyloxy-3-henicosoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165213022
2-[(3-decoxy-2-hexanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165195164

Frequently Asked Questions

What is the IUPAC name of 2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138285155) is 2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCC.
What is the InChIKey of 2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VYTCNHNAQHHACQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H64NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-23-26-36-28-30(39-31(33)24-22-11-9-7-2)29-38-40(34,35)37-27-25-32(3,4)5/h30H,6-29H2,1-5H3/p+1.
What are the key properties of 2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 594.84 g/mol, XLogP of 8.21, 30 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138285155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).