[3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate

C27H55BrNO7P — CID 54398271

IUPAC[3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COP(=O)(O)OCCBr)OC
InChIInChI=1S/C27H55BrNO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(3)26(30)34-24-27(2,33-4)25-36-37(31,32)35-23-21-28/h5-25H2,1-4H3,(H,31,32)
InChIKeyVLONTGRCFWEFNQ-UHFFFAOYSA-N
MW616.62 g/mol
LogP8.25
Rot. Bonds26

About [3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate

[3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate (PubChem CID 54398271) has the molecular formula C27H55BrNO7P and a molecular weight of 616.62 g/mol. Its IUPAC name is [3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate.

Molecular Properties

Compound Name[3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
PubChem CID54398271
Molecular FormulaC27H55BrNO7P
Molecular Weight616.62 g/mol
Exact Mass615.29
IUPAC Name[3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COP(=O)(O)OCCBr)OC
InChIInChI=1S/C27H55BrNO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(3)26(30)34-24-27(2,33-4)25-36-37(31,32)35-23-21-28/h5-25H2,1-4H3,(H,31,32)
InChIKeyVLONTGRCFWEFNQ-UHFFFAOYSA-N
XLogP8.25
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

undecyl N-methyl-N-pentylcarbamate
CID 54297307
[2-methoxy-2-methyl-3-[4-(2H-1,3-thiazol-3-yl)butoxy]propyl] N-methyl-N-octadecylcarbamate
CID 57026638
methyl N-hexyl-N-methylcarbamate
CID 14923771
[3-[7-(5-amino-1,2,4-triazol-1-yl)heptoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 70388860
[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methoxy]-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
CID 19385556
[2-methoxy-2-methyl-3-(2-pyridin-1-ium-1-ylethylcarbamoyloxy)propyl] N-methyl-N-octadecylcarbamate chloride
CID 15230848
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089
ethyl N-methyl-N-octylcarbamate
CID 15790108
2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 71539061
3-bromopropyl octyl hydrogen phosphate
CID 170336027
2-[2-[dimethylcarbamoyl(undecyl)amino]ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282809

Frequently Asked Questions

What is the IUPAC name of [3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The IUPAC name of [3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate (CID 54398271) is [3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate.
What is the SMILES notation for [3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The canonical SMILES for [3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(COP(=O)(O)OCCBr)OC.
What is the InChIKey of [3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The InChIKey is VLONTGRCFWEFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55BrNO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-29(3)26(30)34-24-27(2,33-4)25-36-37(31,32)35-23-21-28/h5-25H2,1-4H3,(H,31,32).
What are the key properties of [3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
[3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate has a molecular weight of 616.62 g/mol, XLogP of 8.25, 26 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-bromoethoxy(hydroxy)phosphoryl]oxy-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate is sourced from PubChem (CID 54398271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).