4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide

C28H57BrN2O3 — CID 23039588

IUPAC4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide
SMILESC=C(COCCCCCCCCCCCCCCCC)COC(=O)NCCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C28H56N2O3.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-25-27(2)26-33-28(31)29-22-19-20-23-30(3,4)5;/h2,6-26H2,1,3-5H3;1H
InChIKeyUIZYDVJFWOOFHA-UHFFFAOYSA-N
MW549.68 g/mol
LogP4.26
Rot. Bonds24

About 4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide

4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide (PubChem CID 23039588) has the molecular formula C28H57BrN2O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide.

Molecular Properties

Compound Name4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide
PubChem CID23039588
Molecular FormulaC28H57BrN2O3
Molecular Weight549.68 g/mol
Exact Mass548.36
IUPAC Name4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide
SMILESC=C(COCCCCCCCCCCCCCCCC)COC(=O)NCCCC[N+](C)(C)C.[Br-]
InChIInChI=1S/C28H56N2O3.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-25-27(2)26-33-28(31)29-22-19-20-23-30(3,4)5;/h2,6-26H2,1,3-5H3;1H
InChIKeyUIZYDVJFWOOFHA-UHFFFAOYSA-N
XLogP4.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[5-[2-(octadecylcarbamoyloxymethyl)prop-2-enoxy]-5-oxopentyl]azanium
CID 23039604
[6-[2-(hexadecoxymethyl)prop-2-enoxy]-6-oxohexyl]-trimethylazanium
CID 23039667
2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate
CID 23039608
4-[[2-(bromomethyl)-1-hexadecoxyprop-2-enoxy]carbonylamino]butyl-trimethylazanium
CID 88664353
undecyl N-octylcarbamate
CID 168918698
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
1-[2-(heptoxymethyl)prop-2-enoxy]heptane
CID 138543680
2-[2-[bromo(hexadecoxy)methyl]prop-2-enoxycarbonylamino]ethyl-trimethylazanium
CID 88613708
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
CID 67936942
azane;octyl N-octylcarbamate
CID 175531380
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
CID 54148453

Frequently Asked Questions

What is the IUPAC name of 4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide?
The IUPAC name of 4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide (CID 23039588) is 4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide.
What is the SMILES notation for 4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide?
The canonical SMILES for 4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide is C=C(COCCCCCCCCCCCCCCCC)COC(=O)NCCCC[N+](C)(C)C.[Br-].
What is the InChIKey of 4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide?
The InChIKey is UIZYDVJFWOOFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O3.BrH/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-25-27(2)26-33-28(31)29-22-19-20-23-30(3,4)5;/h2,6-26H2,1,3-5H3;1H.
What are the key properties of 4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide?
4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide has a molecular weight of 549.68 g/mol, XLogP of 4.26, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide is sourced from PubChem (CID 23039588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).