[3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide

C36H63BrN2O4 — CID 70371607

IUPAC[3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)CCCCC[n+]1ccccc1)=C(C)C.[Br-]
InChIInChI=1S/C36H62N2O4.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-37-36(40)42-32-34(33(2)3)31-41-35(39)26-21-19-23-28-38-29-24-20-25-30-38;/h20,24-25,29-30H,4-19,21-23,26-28,31-32H2,1-3H3;1H
InChIKeyJOWVPZCQLIYICF-UHFFFAOYSA-N
MW667.81 g/mol
LogP6.41
Rot. Bonds27

About [3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide

[3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide (PubChem CID 70371607) has the molecular formula C36H63BrN2O4 and a molecular weight of 667.81 g/mol. Its IUPAC name is [3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide.

Molecular Properties

Compound Name[3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide
PubChem CID70371607
Molecular FormulaC36H63BrN2O4
Molecular Weight667.81 g/mol
Exact Mass666.40
IUPAC Name[3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)CCCCC[n+]1ccccc1)=C(C)C.[Br-]
InChIInChI=1S/C36H62N2O4.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-37-36(40)42-32-34(33(2)3)31-41-35(39)26-21-19-23-28-38-29-24-20-25-30-38;/h20,24-25,29-30H,4-19,21-23,26-28,31-32H2,1-3H3;1H
InChIKeyJOWVPZCQLIYICF-UHFFFAOYSA-N
XLogP6.41
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
CID 67936942
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate
CID 54148453
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide
CID 19779800
3-pyridin-1-ium-1-ylpropyl dodecanoate
CID 11142817
2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate
CID 23039608
pyridin-1-ium-1-ylmethyl decanoate chloride
CID 20552773
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808
ethyl (2S)-6-(decanoylamino)-2-(11-pyridin-1-ium-1-ylundecanoylamino)hexanoate
CID 102223387
ethyl (2S)-6-(dodecanoylamino)-2-(8-pyridin-1-ium-1-yloctanoylamino)hexanoate
CID 101228816
butyl 6-(propoxycarbonylamino)hexanoate
CID 91709696
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide?
The IUPAC name of [3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide (CID 70371607) is [3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide.
What is the SMILES notation for [3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide?
The canonical SMILES for [3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide is CCCCCCCCCCCCCCCCCCNC(=O)OCC(COC(=O)CCCCC[n+]1ccccc1)=C(C)C.[Br-].
What is the InChIKey of [3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide?
The InChIKey is JOWVPZCQLIYICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N2O4.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27-37-36(40)42-32-34(33(2)3)31-41-35(39)26-21-19-23-28-38-29-24-20-25-30-38;/h20,24-25,29-30H,4-19,21-23,26-28,31-32H2,1-3H3;1H.
What are the key properties of [3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide?
[3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide has a molecular weight of 667.81 g/mol, XLogP of 6.41, 27 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide is sourced from PubChem (CID 70371607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).