4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate

C35H64NO6P — CID 172740234

IUPAC4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate
SMILESCCCCCCCCCCCCCCOc1ccc(CC(COP(=O)([O-])OCCCC[N+](C)(C)CC)CC(=O)CC)cc1
InChIInChI=1S/C35H64NO6P/c1-6-9-10-11-12-13-14-15-16-17-18-20-27-40-35-24-22-32(23-25-35)29-33(30-34(37)7-2)31-42-43(38,39)41-28-21-19-26-36(4,5)8-3/h22-25,33H,6-21,26-31H2,1-5H3
InChIKeyIZQAKSQKAUBQLR-UHFFFAOYSA-N
MW625.87 g/mol
LogP8.67
Rot. Bonds29

About 4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate

4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate (PubChem CID 172740234) has the molecular formula C35H64NO6P and a molecular weight of 625.87 g/mol. Its IUPAC name is 4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate.

Molecular Properties

Compound Name4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate
PubChem CID172740234
Molecular FormulaC35H64NO6P
Molecular Weight625.87 g/mol
Exact Mass625.45
IUPAC Name4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate
SMILESCCCCCCCCCCCCCCOc1ccc(CC(COP(=O)([O-])OCCCC[N+](C)(C)CC)CC(=O)CC)cc1
InChIInChI=1S/C35H64NO6P/c1-6-9-10-11-12-13-14-15-16-17-18-20-27-40-35-24-22-32(23-25-35)29-33(30-34(37)7-2)31-42-43(38,39)41-28-21-19-26-36(4,5)8-3/h22-25,33H,6-21,26-31H2,1-5H3
InChIKeyIZQAKSQKAUBQLR-UHFFFAOYSA-N
XLogP8.67
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.87
LogP ≤ 58.67
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 4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] 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

[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate
CID 172684706
[2-[3-(4-dodecoxyphenyl)propyl]-4-oxopentyl] 2-[ethyl(dimethyl)azaniumyl]ethyl phosphate
CID 172781557
[2-[3-(4-dodecoxyphenyl)propyl]-4-oxoheptyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172701031
1-aminopropan-2-yl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] hydrogen phosphate
CID 57287248
decyl-ethyl-dimethylazanium;4-hexoxybenzoate
CID 162085634
decyl 10-[dodecyl(dimethyl)azaniumyl]decyl phosphate
CID 45486965
2-[hexyl(dimethyl)azaniumyl]ethyl undecyl phosphate
CID 118731034
hexadecyl 2-[hexyl(dimethyl)azaniumyl]ethyl phosphate
CID 45487018
dodecyl 10-(4-formylphenoxy)decyl phosphate
CID 101477710
2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
CID 177436381
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate?
The IUPAC name of 4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate (CID 172740234) is 4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate.
What is the SMILES notation for 4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate?
The canonical SMILES for 4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate is CCCCCCCCCCCCCCOc1ccc(CC(COP(=O)([O-])OCCCC[N+](C)(C)CC)CC(=O)CC)cc1.
What is the InChIKey of 4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate?
The InChIKey is IZQAKSQKAUBQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64NO6P/c1-6-9-10-11-12-13-14-15-16-17-18-20-27-40-35-24-22-32(23-25-35)29-33(30-34(37)7-2)31-42-43(38,39)41-28-21-19-26-36(4,5)8-3/h22-25,33H,6-21,26-31H2,1-5H3.
What are the key properties of 4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate?
4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate has a molecular weight of 625.87 g/mol, XLogP of 8.67, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(dimethyl)azaniumyl]butyl [4-oxo-2-[(4-tetradecoxyphenyl)methyl]hexyl] phosphate is sourced from PubChem (CID 172740234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).