2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C30H61NO9P+ — CID 165367139

IUPAC2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)O
InChIInChI=1S/C30H60NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-37-26-28(40-30(34)22-21-29(32)33)27-39-41(35,36)38-25-23-31(2,3)4/h28H,5-27H2,1-4H3,(H-,32,33,35,36)/p+1
InChIKeyNPMKMQNXPQGOOT-UHFFFAOYSA-O
MW610.79 g/mol
LogP6.88
Rot. Bonds30

About 2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165367139) has the molecular formula C30H61NO9P+ and a molecular weight of 610.79 g/mol. Its IUPAC name is 2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID165367139
Molecular FormulaC30H61NO9P+
Molecular Weight610.79 g/mol
Exact Mass610.41
IUPAC Name2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)O
InChIInChI=1S/C30H60NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-37-26-28(40-30(34)22-21-29(32)33)27-39-41(35,36)38-25-23-31(2,3)4/h28H,5-27H2,1-4H3,(H-,32,33,35,36)/p+1
InChIKeyNPMKMQNXPQGOOT-UHFFFAOYSA-O
XLogP6.88
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 56.88
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[(2-heptanoyloxy-3-hexadecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138285155
2-[(2-butanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165227526
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165367139) is 2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC(=O)O.
What is the InChIKey of 2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NPMKMQNXPQGOOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H60NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-37-26-28(40-30(34)22-21-29(32)33)27-39-41(35,36)38-25-23-31(2,3)4/h28H,5-27H2,1-4H3,(H-,32,33,35,36)/p+1.
What are the key properties of 2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 610.79 g/mol, XLogP of 6.88, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-carboxypropanoyloxy)-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165367139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).