2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium

C26H52BrN2O3+ — CID 88613708

IUPAC2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium
SMILESC=C(COC(=O)NCC[N+](C)(C)C)C(Br)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H51BrN2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-25(27)24(2)23-32-26(30)28-20-21-29(3,4)5/h25H,2,6-23H2,1,3-5H3/p+1
InChIKeyHYBSLZZTAYKFPR-UHFFFAOYSA-O
MW520.62 g/mol
LogP7.19
Rot. Bonds22

About 2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium

2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium (PubChem CID 88613708) has the molecular formula C26H52BrN2O3+ and a molecular weight of 520.62 g/mol. Its IUPAC name is 2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium
PubChem CID88613708
Molecular FormulaC26H52BrN2O3+
Molecular Weight520.62 g/mol
Exact Mass519.32
IUPAC Name2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium
SMILESC=C(COC(=O)NCC[N+](C)(C)C)C(Br)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H51BrN2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-25(27)24(2)23-32-26(30)28-20-21-29(3,4)5/h25H,2,6-23H2,1,3-5H3/p+1
InChIKeyHYBSLZZTAYKFPR-UHFFFAOYSA-O
XLogP7.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.62
LogP ≤ 57.19
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': '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
4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium
CID 88664353
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
octadecyl N-propylcarbamate
CID 175015942
azane;octyl N-octylcarbamate
CID 175531380
[(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate
CID 126747742
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium (CID 88613708) is 2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium is C=C(COC(=O)NCC[N+](C)(C)C)C(Br)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium?
The InChIKey is HYBSLZZTAYKFPR-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H51BrN2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-25(27)24(2)23-32-26(30)28-20-21-29(3,4)5/h25H,2,6-23H2,1,3-5H3/p+1.
What are the key properties of 2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium?
2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium has a molecular weight of 520.62 g/mol, XLogP of 7.19, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium is sourced from PubChem (CID 88613708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).