2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide

C34H60BrN3O4 — CID 67936942

IUPAC2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
SMILESC=C(COC(=O)NCCCCCCCCCCCCCCCCCC)COC(=O)NCCCCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C34H59N3O4.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-35-33(38)40-30-32(2)31-41-34(39)36-26-21-18-22-27-37-28-23-19-24-29-37;/h19,23-24,28-29H,2-18,20-22,25-27,30-31H2,1H3,(H-,35,36,38,39);1H
InChIKeyLBBUZXKGXKMSKL-UHFFFAOYSA-N
MW654.78 g/mol
LogP5.42
Rot. Bonds27

About 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide

2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide (PubChem CID 67936942) has the molecular formula C34H60BrN3O4 and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide.

Molecular Properties

Compound Name2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
PubChem CID67936942
Molecular FormulaC34H60BrN3O4
Molecular Weight654.78 g/mol
Exact Mass653.38
IUPAC Name2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide
SMILESC=C(COC(=O)NCCCCCCCCCCCCCCCCCC)COC(=O)NCCCCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C34H59N3O4.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-35-33(38)40-30-32(2)31-41-34(39)36-26-21-18-22-27-37-28-23-19-24-29-37;/h19,23-24,28-29H,2-18,20-22,25-27,30-31H2,1H3,(H-,35,36,38,39);1H
InChIKeyLBBUZXKGXKMSKL-UHFFFAOYSA-N
XLogP5.42
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 55.42
H-Bond Donors ≤ 52
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
CID 54148453
[3-methyl-2-(octadecylcarbamoyloxymethyl)but-2-enyl] 6-pyridin-1-ium-1-ylhexanoate bromide
CID 70371607
[(2S)-2-methoxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate
CID 67882206
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate bromide
CID 19779808
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
2-(pentadecylcarbamoyloxymethyl)prop-2-enyl 8-bromooctanoate
CID 23039608
[2-methoxycarbonyloxy-3-(octadecylcarbamoyloxy)propyl] 4-pyridin-1-ium-1-ylbutanoate iodide
CID 19779800
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-pyridin-1-ium-1-ylethyl carbonate
CID 19779809
1-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
4-[2-(hexadecoxymethyl)prop-2-enoxycarbonylamino]butyl-trimethylazanium bromide
CID 23039588

Frequently Asked Questions

What is the IUPAC name of 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide?
The IUPAC name of 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide (CID 67936942) is 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide.
What is the SMILES notation for 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide?
The canonical SMILES for 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide is C=C(COC(=O)NCCCCCCCCCCCCCCCCCC)COC(=O)NCCCCC[n+]1ccccc1.[Br-].
What is the InChIKey of 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide?
The InChIKey is LBBUZXKGXKMSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O4.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-35-33(38)40-30-32(2)31-41-34(39)36-26-21-18-22-27-37-28-23-19-24-29-37;/h19,23-24,28-29H,2-18,20-22,25-27,30-31H2,1H3,(H-,35,36,38,39);1H.
What are the key properties of 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide?
2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide has a molecular weight of 654.78 g/mol, XLogP of 5.42, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pyridin-1-ium-1-ylpentylcarbamoyloxymethyl)prop-2-enyl N-octadecylcarbamate bromide is sourced from PubChem (CID 67936942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).