2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate

C28H57BrNO6P — CID 11124937

IUPAC2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCOC(CNC(=O)CCC)COP(=O)(O)OCCBr
InChIInChI=1S/C28H57BrNO6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34-27(25-30-28(31)21-4-2)26-36-37(32,33)35-24-22-29/h27H,3-26H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyYCKMCCJPMDOKKK-UHFFFAOYSA-N
MW614.64 g/mol
LogP8.47
Rot. Bonds29

About 2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate

2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate (PubChem CID 11124937) has the molecular formula C28H57BrNO6P and a molecular weight of 614.64 g/mol. Its IUPAC name is 2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate
PubChem CID11124937
Molecular FormulaC28H57BrNO6P
Molecular Weight614.64 g/mol
Exact Mass613.31
IUPAC Name2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCOC(CNC(=O)CCC)COP(=O)(O)OCCBr
InChIInChI=1S/C28H57BrNO6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34-27(25-30-28(31)21-4-2)26-36-37(32,33)35-24-22-29/h27H,3-26H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyYCKMCCJPMDOKKK-UHFFFAOYSA-N
XLogP8.47
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.64
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen 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-bromoethyl [3-(icosanoylamino)-2-nonoxypropyl] hydrogen phosphate
CID 10974508
2-[[3-(decanoylamino)-2-dodecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 514210
2-[[(2S)-2-ethoxy-3-(hexadecanoylamino)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 6603841
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
N-(2-heptoxy-3-hydroxypropyl)tetradecanamide
CID 10971372
N-(3-hydroxy-2-pentoxypropyl)dodecanamide
CID 10969961
[3-(dodecanoylamino)-2-heptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11082068
[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 514201
[3-(dodecanoylamino)-2-nonoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10875437
N-(3-hydroxy-2-pentoxypropyl)hexanamide
CID 11832137
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
CID 175639671
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate?
The IUPAC name of 2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate (CID 11124937) is 2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for 2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate?
The canonical SMILES for 2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCCOC(CNC(=O)CCC)COP(=O)(O)OCCBr.
What is the InChIKey of 2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate?
The InChIKey is YCKMCCJPMDOKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57BrNO6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-34-27(25-30-28(31)21-4-2)26-36-37(32,33)35-24-22-29/h27H,3-26H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate?
2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate has a molecular weight of 614.64 g/mol, XLogP of 8.47, 29 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl [3-(butanoylamino)-2-nonadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 11124937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).