4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium

C28H56BrN2O3+ — CID 88664353

IUPAC4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium
SMILESC=C(CBr)C(OCCCCCCCCCCCCCCCC)OC(=O)NCCCC[N+](C)(C)C
InChIInChI=1S/C28H55BrN2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-33-27(26(2)25-29)34-28(32)30-22-19-20-23-31(3,4)5/h27H,2,6-25H2,1,3-5H3/p+1
InChIKeyJQOKMBAQMBISNB-UHFFFAOYSA-O
MW548.67 g/mol
LogP7.97
Rot. Bonds24

About 4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium

4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium (PubChem CID 88664353) has the molecular formula C28H56BrN2O3+ and a molecular weight of 548.67 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium.

Molecular Properties

Compound Name4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium
PubChem CID88664353
Molecular FormulaC28H56BrN2O3+
Molecular Weight548.67 g/mol
Exact Mass547.35
IUPAC Name4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium
SMILESC=C(CBr)C(OCCCCCCCCCCCCCCCC)OC(=O)NCCCC[N+](C)(C)C
InChIInChI=1S/C28H55BrN2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-33-27(26(2)25-29)34-28(32)30-22-19-20-23-31(3,4)5/h27H,2,6-25H2,1,3-5H3/p+1
InChIKeyJQOKMBAQMBISNB-UHFFFAOYSA-O
XLogP7.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide
CID 23039588
2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium
CID 88613708
trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium
CID 23039604
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
2-bromoethyl N-octadecylcarbamate
CID 59133738
[5-[2-acetyloxy-3-(octadecylcarbamoyloxy)propoxy]-5-oxopentyl]-trimethylazanium iodide
CID 14017046
azane;octyl N-octylcarbamate
CID 175531380
tert-butyl N-nonylcarbamate;ethane
CID 168941348
[(2R)-1-amino-1-oxopropan-2-yl] N-decylcarbamate
CID 129383287
methyl N-nonylcarbamate
CID 5102101

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium?
The IUPAC name of 4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium (CID 88664353) is 4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium.
What is the SMILES notation for 4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium?
The canonical SMILES for 4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium is C=C(CBr)C(OCCCCCCCCCCCCCCCC)OC(=O)NCCCC[N+](C)(C)C.
What is the InChIKey of 4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium?
The InChIKey is JQOKMBAQMBISNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H55BrN2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-33-27(26(2)25-29)34-28(32)30-22-19-20-23-31(3,4)5/h27H,2,6-25H2,1,3-5H3/p+1.
What are the key properties of 4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium?
4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium has a molecular weight of 548.67 g/mol, XLogP of 7.97, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium is sourced from PubChem (CID 88664353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).