[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate

C33H60NO6P — CID 172701031

IUPAC[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCOc1ccc(CCCC(COP(=O)([O-])OCC[N+](C)(C)C)CC(=O)CCC)cc1
InChIInChI=1S/C33H60NO6P/c1-6-8-9-10-11-12-13-14-15-16-26-38-33-23-21-30(22-24-33)19-17-20-31(28-32(35)18-7-2)29-40-41(36,37)39-27-25-34(3,4)5/h21-24,31H,6-20,25-29H2,1-5H3
InChIKeyCYUGERWEEIKHDF-UHFFFAOYSA-N
MW597.82 g/mol
LogP7.89
Rot. Bonds27

About [2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 172701031) has the molecular formula C33H60NO6P and a molecular weight of 597.82 g/mol. Its IUPAC name is [2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID172701031
Molecular FormulaC33H60NO6P
Molecular Weight597.82 g/mol
Exact Mass597.42
IUPAC Name[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCOc1ccc(CCCC(COP(=O)([O-])OCC[N+](C)(C)C)CC(=O)CCC)cc1
InChIInChI=1S/C33H60NO6P/c1-6-8-9-10-11-12-13-14-15-16-26-38-33-23-21-30(22-24-33)19-17-20-31(28-32(35)18-7-2)29-40-41(36,37)39-27-25-34(3,4)5/h21-24,31H,6-20,25-29H2,1-5H3
InChIKeyCYUGERWEEIKHDF-UHFFFAOYSA-N
XLogP7.89
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.82
LogP ≤ 57.89
H-Bond Donors ≤ 50
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-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 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-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate
CID 172781557
4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate
CID 172740234
[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate
CID 172684706
2-[hydroxy-[2-(4-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741366
2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691859
2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 142741389
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87401997
(2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165230799
[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922760
18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11570943
2-[2-[4-[(Z)-hexadec-9-enoxy]phenyl]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 142741392

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 172701031) is [2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCOc1ccc(CCCC(COP(=O)([O-])OCC[N+](C)(C)C)CC(=O)CCC)cc1.
What is the InChIKey of [2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CYUGERWEEIKHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60NO6P/c1-6-8-9-10-11-12-13-14-15-16-26-38-33-23-21-30(22-24-33)19-17-20-31(28-32(35)18-7-2)29-40-41(36,37)39-27-25-34(3,4)5/h21-24,31H,6-20,25-29H2,1-5H3.
What are the key properties of [2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 597.82 g/mol, XLogP of 7.89, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 172701031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).